NBO 2011 (Jan-Dec) - 1044 references Compiled by Ariel Neff; Updated 4/16/13

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cyclobutanes Magnetic Resonance in Chemistry, (49): 23-29 2011. Acharjee, N.; Banerji, A. DFT interpretation of 1,3-dipolar cycloaddition reaction of C,N-diphenyl nitrone to methyl

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theoretical aspects Journal of the Indian Chemical Society, (88): 1857-1877 2011. Adamczyk, P.; Paneth, P. Theoretical evaluation of isotopic fractionation factors in oxidation reactions of benzene, phenol

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bicyclo[2.2.2]oct-1-yl cations: a DFT study Journal of Physical Organic Chemistry, (24): 513-516 2011. Adcock, W. A DFT-GIAO and DFT-NBO study of polar substituent effects on NMR (17)O chemical shifts in

some rigid polycyclic alkanes Journal of Physical Organic Chemistry, (24): 492-498 2011. Adcock, W. A DFT-GIAO and DFT-NBO study of polar substituent effects on NMR O-17 chemical shifts in

some rigid polycyclic alkanes Journal of Physical Organic Chemistry, (24): 492-498 2011. Addicoat, M. A.; Metha, G. F.; Kee, T. W. Density Functional Theory Investigation of Cu(I)- and Cu(II)-Curcumin Complexes Journal of Computational Chemistry, (32): 429-438 2011. Adhikari, U.; Scheiner, S.

The S center dot center dot center dot N noncovalent interaction: Comparison with hydrogen and halogen bonds

Chemical Physics Letters, (514): 36-39 2011. Afonin, A. V. Effect of aromatic ring anisotropy on the H-1 NMR shielding constants and conformational

equilibrium of sterically strained aryl vinyl ethers Russian Journal of Organic Chemistry, (47): 496-499 2011. Agarwal, J.; Turney, J. M.; Schaefer, H. F., III Reaction Energetics for the Abstraction Process C(2)H(3) + H(2) -> C(2)H(4) + H Journal of Physical Chemistry Letters, (2): 2587-2592 2011. Agarwal, S. The Effect of N-methylation on Photophysical Properties of 3-Aminoquinoline Journal of Fluorescence, (21): 1959-1967 2011. Aghaie, H.; Zahedi, E.; Mohammadkhani, S.; Aghaie, M. DFT study of allylic rearrangements (Cope rearrangements) of substituted hexa-1,5-dienes: NBO

and NICS analysis Progress in Reaction Kinetics and Mechanism, (36): 166-177 2011. Agnihotri, N.; Mishra, P. C. Hybridization-displaced charges for amino-acids: a new model using two point charges per atom

along with bond-center charges Journal of Molecular Modeling, (17): 1435-1444 2011. Ahmadi, M. S.; Fattahi, A. On the binding of Mg2+, Ca2+, Zn2+ and Cu+ metal cations to 2 '-deoxyguanosine: Changes on

sugar puckering and strength of the N-glycosidic bond Scientia Iranica, (18): 1343-1352 2011. Alabugin, I. V.; Gilmore, K. M.; Peterson, P. W. Hyperconjugation Wiley Interdisciplinary Reviews-Computational Molecular Science, (1): 109-141 2011. Alabugin, I. V.; Gilmore, K. M.; Peterson, P. W. Hyperconjugation Wiley Interdisciplinary Reviews-Computational Molecular Science, (1): 109-141 2011. Alajarin, M.; Bonillo, B.; Ortin, M.-M.; Sanchez-Andrada, P.; Vidal, A. Tandem 1,5-Hydride Shift/6p Electrocyclization of Ketenimines and Carbodiimides Substituted

with Cyclic Acetal and Dithioacetal Functions: Experiments and Computations European Journal of Organic Chemistry: 1896-1913 2011. Albahily, K.; Fomitcheva, V.; Shaikh, Y.; Sebastiao, E.; Gorelsky, S. I.; Gambarotta, S.; Korobkov, I.; Duchateae, R. New Self-Activating Organochromium Catalyst Precursor for Selective Ethylene Trimerization

Organometallics, (30): 4201-4210 2011. Albahily, K.; Shaikh, Y.; Sebastiao, E.; Gambarotta, S.; Korobkov, I.; Gorelsky, S. I. Vinyl Oxidative Coupling as a Synthetic Route to Catalytically Active Monovalent Chromium Journal of the American Chemical Society, (133): 6388-6395 2011. Albayrak, C.; Kosar, B.; Odabasoglu, M.; Buyukgungor, O. Molecular and Computational Structure Characterizations of (E)-2-Ethoxy-6-[(4-

fluorophenylimino)methyl]phenol Journal of the Iranian Chemical Society, (8): 674-686 2011. Alcaide, B.; Almendros, P.; Luna, A.; Cembellin, S.; Arno, M.; Domingo, L. R. Controlled Rearrangement of Lactam-Tethered Allenols with Brominating Reagents: A Combined

Experimental and Theoretical Study on alpha- versus beta-Keto Lactam Formation Chemistry-a European Journal, (17): 11559-11566 2011. Alcoba, D. R.; Bochicchio, R. C.; Lain, L.; Torre, A. Domain-Averaged Fermi Hole and Domain-Restricted Reduced Density Matrices: A Critical

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phenylalanine phenylalanium nitrate for THz application Journal of Molecular Structure, (1006): 513-526 2011. Amalanathan, M.; Joe, I. H.; Rastogi, V. K. Molecular structure, vibrational spectra and nonlinear optical properties of L-Valine

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Butyl-2-fluorocyclohexanones and Their Alcohol Derivatives Journal of Physical Chemistry A, (115): 5684-5692 2011. Anton, E.-M.; Jo, W.; Trodahl, J.; Damjanovic, D.; Roedel, J. Effect of K0.5Na0.5NbO3 on Properties at and off the Morphotropic Phase Boundary in

Bi0.5Na0.5TiO3-Bi0.5K0.5TiO3 Ceramics Japanese Journal of Applied Physics, (50) 2011. Aparicio, S.; Alcalde, R.; Luis Trenzado, J.; Caro, M. N.; Atilhan, M. Study of Dimethoxyethane/Ethanol Solutions Journal of Physical Chemistry B, (115): 8864-8874 2011. Aragoni, M. C.; Arca, M.; Devillanova, F. A.; Isaia, F.; Lippolis, V.; Pintus, A. Gold(III) Complexes of Asymmetrically Aryl-Substituted 1,2-Dithiolene Ligands Featuring

Potential-Controlled Spectroscopic Properties: An Insight into the Electronic Properties of bis(Pyren-1-yl-ethylene-1,2-dithiolato)Gold(III)

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Complexes Inorganic Chemistry, (50): 6449-6457 2011. Arroyo, Y.; Ascension Sanz-Tejedor, M.; Alonso, I.; Garcia-Ruano, J. L. Synthesis of Optically Pure vic-Sulfanyl Amines Mediated by a Remote Sulfinyl Group Organic Letters, (13): 4534-4537 2011. Arulmozhiraja, S.; Coote, M. L.; Lu, D.; Salem, G.; Wild, S. B. Origin of the Unusual Ultraviolet Absorption of Arsenicin A Journal of Physical Chemistry A, (115): 4530-4534 2011. Arunan, E.; Desiraju, G. R.; Klein, R. A.; Sadlej, J.; Scheiner, S.; Alkorta, I.; Clary, D. C.; Crabtree, R. H.; Dannenberg, J. J.; Hobza, P.; Kjaergaard, H. G.; Legon, A. C.; Mennucci, B.; Nesbitt, D. J. Defining the hydrogen bond: An account (IUPAC Technical Report) Pure and Applied Chemistry, (83): 1619-1636 2011. Assis, A. C.; Couto, N.; Duarte, M. F.; Rodrigues, P.; Barros, M. T.; Costa, M. L.; Cabral, B. J. C.; Fernandez, M. T. Azidoacetone as a complexing agent of transition metals Ni(2+)/Co(2+) promoted dissociation of

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Structural Features and Hydrogen-Bond Properties of Galanthamine and Codeine: An Experimental and Theoretical Study

Chemistry-a European Journal, (17): 11637-11649 2011. Avramopoulos, A.; Li, J.; Holzmann, N.; Frenking, G.; Papadopoulos, M. G. On the Stability, Electronic Structure, and Nonlinear Optical Properties of HXeOXeF and FXeOXeF Journal of Physical Chemistry A, (115): 10226-10236 2011. Azar, J.; Kurlancheek, W.; Head-Gordon, M. Characterization of electronically excited states in anionic acetonitrile clusters Physical Chemistry Chemical Physics, (13): 9147-9154 2011. Azarakhshi, F.; Nori-Shargh, D.; Attar, H.; Masnabadi, N.; Yahyaei, H.; Mousavi, S. N.; Boggs, J. E. Conformational behaviours of 2-substituted cyclohexanones: a complete basis set, hybrid-DFT

study and NBO interpretation Molecular Simulation, (37): 1207-1220 2011. Bachrach, S. M.; Dzierlenga, M. W. Microsolvation of Uracil and Its Conjugate Bases: A DFT Study of the Role of Solvation on Acidity Journal of Physical Chemistry A, (115): 5674-5683 2011. Baciocchi, E.; Bettoni, M.; Del Giacco, T.; Lanzalunga, O.; Mazzonna, M.; Mencarelli, P. Structure and C-S Bond Cleavage in Aryl 1-Methyl-1-arylethyl Sulfide Radical Cations Journal of Organic Chemistry, (76): 573-582 2011. Baek, K. Y.; Fujimura, Y.; Hayashi, M.; Lin, S. H.; Kim, S. K. Density Functional Theory Study of Conformation-Dependent Properties of Neutral and Radical

Cationic L-Tyrosine and L-Tryptophan Journal of Physical Chemistry A, (115): 9658-9668 2011. Bahri-Laleh, N.; Correa, A.; Mehdipour-Ataei, S.; Arabi, H.; Haghighi, M. N.; Zohuri, G.; Cavallo, L. Moving up and down the Titanium Oxidation State in Ziegler-Natta Catalysis Macromolecules, (44): 778-783 2011. Balachandran, V.; Lakshmi, A.; Janaki, A. Ab initio, DFT, HOMO-LUMO and Natural Bond Orbital analyses of the electronic structure of 2-

mercapto-1-methylimidazole Journal of Molecular Structure, (1006): 395-401 2011. Balachandran, V.; Lakshmi, A.; Janaki, A. Vibrational spectroscopic studies and Natural Bond Orbital analysis of 4,6-dichloro-2-

(methylthio)pyrimidine based on density functional theory Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy, (81): 1-7 2011. Balakina, M. Y.; Fominykh, O. D. The Quantum-Chemical Study of Organic Octupolar Chromophore Triaminotrinitrobenzene and

the Dimer: Topological Analysis and Nonlinear Optical Characteristics International Journal of Quantum Chemistry, (111): 2677-2687 2011.

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Rational Design of Room Temperature Aryl Trifluoromethylation Journal of the American Chemical Society, (133): 7577-7584 2011. Balogh, J.; Kegl, T.; Parkanyi, L.; Kollar, L.; Ungvary, F.; Skoda-Foeldes, R. Synthesis of (E)-2-(1-ferrocenylmethylidene)malonic acid derivatives by a cobalt-catalyzed

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Post-Self-Consistent Field Levels Journal of Computational Chemistry, (32): 248-259 2011. Baranac-Stojanovic, M.; Keinpeter, E. Quantification of the Aromaticity of 2-Alkylidenethiazolines Subjected to Push-Pull Activity Journal of Organic Chemistry, (76): 3861-3871 2011. Barreca, D.; Fois, E.; Gasparotto, A.; Seraglia, R.; Tondello, E.; Tabacchi, G. How Does Cu(II) Convert into Cu(I)? An Unexpected Ring-Mediated Single-Electron Reduction Chemistry-a European Journal, (17): 10864-10870 2011. Bayat, M.; Yaghoobi, F.; Salehzadeh, S.; Hokmi, S. A theoretical study on the interaction of Al(H(2)O)(6) (3+) and Mg(H(2)O)(6) (2+) cations with

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dot center dot N,O interactions: A DFT study incorporating solvent-assisted proton exchange (SAPE)

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a DFT study Journal of Physical Organic Chemistry, (24): 611-618 2011. Bende, A.; Bogar, F.; Ladik, J. Model calculations of the energy band structures of double stranded DNA in the presence of

water and Na+ ions Solid State Communications, (151): 301-305 2011. Beni, A. S.; Dalirnasab, Z.; Teimouri, A.; Chermahini, A. N. Studies on tautomerism in the triazoline dione Canadian Journal of Chemistry-Revue Canadienne De Chimie, (89): 1387-1395 2011. Berski, S.; Gordon, A. J. Comparative density functional theory and post-Hartree-Fock (CCSD, CASSCF) studies on the

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(R = H, H(3)C, H(2)N, HO, and F): A Computational Investigation Journal of Physical Chemistry A, (115): 7785-7793 2011. Bhonoah, B.; Ghoorun, A.; Abdallah, H. H.; Ramasami, P. Theoretical Study of the Gauche and Trans Conformers of SiH2X-CH2X, SiH2F-CH2Y and SiH2Y-

CH2F (X = F, Cl, Br, I and Y = Cl, Br, I) in the Gas and Solution Phases Journal of Solution Chemistry, (40): 430-446 2011. Bichler, B.; Veiros, L. F.; Oztopcu, O.; Puchberger, M.; Mereiter, K.; Matsubara, K.; Kirchner, K. A.

Synthesis, Structure, Ligand Dynamics, and Catalytic Activity of Cationic Pd(eta(3)-allyl)(kappa(2)(E,N)-EN-chelate)(+) (E = P, O, S, Se) Complexes

Organometallics, (30): 5928-5942 2011. Bienemann, O.; Haase, R.; Jesser, A.; Beschnitt, T.; Doering, A.; Kuckling, D.; Vieira, I. d. S.; Floerke, U.; Herres-Pawlis, S. Synthesis and Application of New Guanidine Copper Complexes in Atom Transfer Radical

Polymerisation European Journal of Inorganic Chemistry: 2367-2379 2011. Bikiel, D. E.; Ramallo-Lopez, J. M.; Requejo, F. G.; Ona, O. B.; Ferraro, M. B.; Facelli, J. C.; Doctorovich, F. Formation of one dimensional linear chains by Ir-Ir bonds in cis-dicarbonyldichloroiridate (I) Polyhedron, (30): 221-227 2011. Billes, F.; Mohammed-Ziegler, I.; Mikosch, H. Methanol in its own gravy. A PCM study for simulation of vibrational spectra Physical Chemistry Chemical Physics, (13): 7760-7772 2011. Billes, F.; Szabo, A.; Studenyak, Y. Vibrational spectroscopic study on 2-[2-(4-dipropylamino-phenyl)-vinyl]-1,3,3-trimethyl-3H-

indolium chloride Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy, (78): 967-980 2011. Biswal, H. S.; Wategaonkar, S. OH center dot center dot center dot X (X = O, S) hydrogen bonding in thetrahydrofuran and

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to the bulk Physical Chemistry Chemical Physics, (13): 619-627 2011. Blanco, F.; Alkorta, I.; Rozas, I.; Solimannejad, M.; Elguero, J. A theoretical study of the interactions of NF3 with neutral ambidentate electron donor and

acceptor molecules Physical Chemistry Chemical Physics, (13): 674-683 2011. Blanco, F.; Kelly, B.; Alkorta, I.; Rozas, I.; Elguero, J. Cation-pi interactions: Complexes of guanidinium and simple aromatic systems Chemical Physics Letters, (511): 129-134 2011. Bocca, C. C.; Rittner, R.; da Silva, A. P.; Basso, E. A. Substituent effects on the reduction of 2-alkylcyclohexanones by LiAlH4: an investigation of

conformational equilibria and transition states Journal of Physical Organic Chemistry, (24): 241-248 2011. Bogatko, S.; Cauet, E.; Geerlingst, P.

Influence of F- Coordination on Al3+ Hydrolysis Reactions from Density Functional Theory Calculations

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complexes: spectroscopic and theoretical studies Dalton Transactions, (40): 2542-2548 2011. Bortoluzzi, M.; Paolucci, G.; Pitteri, B. Ground-state properties of ruthenium(II) and osmium(II) tin trihydride complexes: A DFT study Polyhedron, (30): 1524-1529 2011. Bose, S. K.; Geetharani, K.; Sahoo, S.; Reddy, K. H. K.; Varghese, B.; Jemmis, E. D.; Ghosh, S. Synthesis, Characterization, and Electronic Structure of New Type of Heterometallic Boride

Clusters Inorganic Chemistry, (50): 9414-9422 2011. Botta, C. B.; Cabri, W.; Cini, E.; De Cesare, L.; Fattorusso, C.; Giannini, G.; Persico, M.; Petrella, A.; Rondinelli, F.; Rodriquez, M.; Russo, A.; Taddei, M. Oxime Amides as a Novel Zinc Binding Group in Histone Deacetylase Inhibitors: Synthesis,

Biological Activity, and Computational Evaluation Journal of Medicinal Chemistry, (54): 2165-2182 2011. Bouska, M.; Dostal, L.; de Proft, F.; Ruzicka, A.; Lycka, A.; Jambor, R. Intramolecularly Coordinated Tin(II) Selenide and Triseleneoxostannonic Acid Anhydride Chemistry-a European Journal, (17): 455-459 2011. Brandan, S. A.; Eroglu, E.; Ledesma, A. E.; Oltulu, O.; Yalcinkaya, O. B. A new vibrational study of Acetazolamide compound based on normal coordinate analysis and

DFT calculations: 225-231 2011. Brasca, R.; Kneeteman, M. N.; Mancini, P. M. E.; Fabian, W. M. F.

Comprehensive DFT Study on Site-, Regio-, and Stereoselectivity of Diels-Alder Reactions Leading to 5-Hydroxybenzofurans

European Journal of Organic Chemistry: 721-729 2011. Braunschweig, H.; Ye, Q.; Radacki, K.; Brenner, P. Borylene-Based Functionalization of Iron-Alkynyl-sigma-Complexes and Stepwise Reversible

Metal-Boryl-to-Borirene Transformation: Synthesis, Characterization, and Density Functional Theory Studies

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Aqueous Solution Croatica Chemica Acta, (84): 133-147 2011. Buehl, M.; Sieffert, N.; Chaumont, A.; Wipff, G. Water versus Acetonitrile Coordination to Uranyl. Density Functional Study of Cooperative

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Electrospray Ionization Mass Spectrometry Journal of the American Society for Mass Spectrometry, (22): 545-556 2011. Cabeza, J. A.; del Rio, I.; Perez-Carreno, E.; Pruneda, V. Reactivity of Cationic Triruthenium Carbonyl Clusters: From Pyrimidinium Ligands to N-

Heterocyclic Carbenes Organometallics, (30): 1148-1156 2011.

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