NBO Applications, 2012
Total Page:16
File Type:pdf, Size:1020Kb
NBO 2012 (Jan-Dec) – 1287 references Updated 4/3/2013 – Ariel Neff Abdel-Ghani, N. T.; Mansour, A. M. Molecular structures of antitumor active Pd(II) and Pt(II) complexes of N,N-donor benzimidazole methyl ester Journal of Coordination Chemistry, (65): 763-779 2012. Abdel-Rhman, M. H.; Hassanian, M. M.; El-Asmy, A. A. Spectral and structural density functional theory on 4-ethyl and 4-(p-tolyl)-1-(pyridin-2- yl)thiosemicarbazides and their Pd(II) complexes Journal of Molecular Structure, (1019): 110-119 2012. Acharjee, N.; Banerji, A.; Prange, T. Remarkable influence of mild Lewis acid catalysts on cycloadditions leading to tetrasubstituted isoxazolidines: DFT analysis augmented by X-ray and NMR studies Monatshefte fur Chemie, (143): 1687-1703 2012. Acosta-Silva, C.; Bertran, J.; Branchadell, V.; Oliva, A. Quantum-Mechanical Study on the Mechanism of Peptide Bond Formation in the Ribosome Journal of the American Chemical Society, (134): 5817-5831 2012. Adhikari, K.; Ray, A. K. Stabilities of silicon carbide nanocones: a nanocluster-based study Journal of Nanoparticle Research, (14) 2012. Adhikari, U.; Scheiner, S. Contributions of Various Noncovalent Bonds to the Interaction between an Amide and S- Containing Molecules Chemphyschem, (13): 3535-3541 2012. Adhikari, U.; Scheiner, S. Effects of carbon chain substituents on the P center dot center dot center dot N noncovalent bond Chemical Physics Letters, (536): 30-33 2012. Adhikari, U.; Scheiner, S. Substituent Effects on Cl center dot center dot center dot N, S center dot center dot center dot N, and P center dot center dot center dot N Noncovalent Bonds Journal of Physical Chemistry A, (116): 3487-3497 2012. Adrover, M.; Caldes, C.; Vilanova, B.; Frau, J.; Donoso, J.; Munoz, F. Towards a detailed description of pyridoxamine tautomeric species New Journal of Chemistry, (36): 1751-1761 2012. Afaneh, A. T.; Schreckenbach, G.; Wang, F. Y. Density functional study of substituted (-SH, -S, -OH, -Cl) hydrated ions of Hg2+ Theoretical Chemistry Accounts, (131) 2012. Afonso, C.; Tabet, J. C.; Giorgi, G.; Turecek, F. Gas-phase doubly charged complexes of cyclic peptides with copper in+1,+2 and+3 formal oxidation states: formation, structures and electron capture dissociation Journal of Mass Spectrometry, (47): 208-220 2012. Agmon, N. Liquid Water: From Symmetry Distortions to Diffusive Motion Accounts of Chemical Research, (45): 63-73 2012. Ahmadi, M. S.; Shakourian-Fard, M.; Fattahi, A. Molecular structure and character of bonding of mono and divalent metal cations (Li+, Na+, K+, Mg2+, Ca2+, Zn2+, and Cu+) with guanosine: AIM and NBO analysis Structural Chemistry, (23): 613-626 2012. Ahmed, A. A. Energetic and vibrational assignment of tautomerizm of (Hydroxyphosphino)silanethione: A theoretical study Computational and Theoretical Chemistry, (999): 251-258 2012. Aitken, G. D. C.; Cox, H.; Stace, A. J. Moderating the Acidity of Pb(II)-Water Complexes through the Coordination of Nonaqueous Ligands: A Computational Study Journal of Physical Chemistry A, (116): 3035-3041 2012. Akbari, A.; Ahmadi, M.; Takjoo, R.; Heinemann, F. W. Synthesis, spectroscopy, X-ray crystal structure, and DFT studies on a platinum(II) Schiff-base complex Journal of Coordination Chemistry, (65): 4115-4124 2012. Alam, M. J.; Ahmad, S. Anharmonic vibrational studies of L-aspartic acid using HF and DFT calculations Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy, (96): 992-1004 2012. Alata, I.; Omidyan, R.; Broquier, M.; Dedonder, C.; Jouvet, C. Protonated salicylaldehyde: Electronic properties Chemical Physics, (399): 224-231 2012. Albrecht, L.; Boyd, R. J.; Mo, O.; Yanez, M. Cooperativity between hydrogen bonds and beryllium bonds in (H2O)(n)BeX2 (n=1-3, X = H, F) complexes. A new perspective Physical Chemistry Chemical Physics, (14): 14540-14547 2012. Alcaide, B.; Almendros, P.; Aragoncillo, C.; Gomez-Campillos, G.; Arno, M.; Domingo, L. R. Scandium-Catalyzed Preparation of Cytotoxic 3-Functionalized Quinolin-2-ones: Regioselective Ring Enlargement of Isatins or Imino Isatins Chempluschem, (77): 563-569 2012. Aldajaei, J. T.; Gronert, S. The gas-phase reactions of metal porphyrins with diazoacetate esters International Journal of Mass Spectrometry, (316): 68-75 2012. Alegria, E.; da Silva, M.; Kuznetsov, M. L.; Cunha, S.; Martins, L.; Pombeiro, A. J. L. Acylated cyanoimido-complexes trans- Mo(NCN){NCNC(O)R}(dppe)(2) Cl and their reactions with electrophiles: chemical, electrochemical and theoretical study Dalton Transactions, (41): 13876-13890 2012. Alexandrova, A. N. Tug of war between AO-hybridization and aromaticity in dictating structures of Li-doped alkali clusters Chemical Physics Letters, (533): 1-5 2012. Alexandrova, A. N.; Nayhouse, M. J.; Huynh, M. T.; Kuo, J. L.; Melkonian, A. V.; Chavez, G.; Hernando, N. M.; Kowal, M. D.; Liu, C. P. Selected AB(4)(2-/-) (A = C, Si, Ge; B = Al, Ga, In) ions: a battle between covalency and aromaticity, and prediction of square planar Si in SiIn42 Physical Chemistry Chemical Physics, (14): 14815-14821 2012. Algarra, A. G.; Grushin, V. V.; Macgregor, S. A. Natural Bond Orbital Analysis of the Electronic Structure of LnM(CH3) and LnM(CF3) Complexes Organometallics, (31): 1467-1476 2012. Alidori, S.; Heift, D.; Santiso-Quinones, G.; Benko, Z.; Grutzmacher, H.; Caporali, M.; Gonsalvi, L.; Rossin, A.; Peruzzini, M. Synthesis and Characterization of Terminal Re(XCO)(CO)(2)(triphos) (X=N, P): Isocyanate versus Phosphaethynolate Complexes Chemistry-a European Journal, (18): 14805-14811 2012. Aliev, A. E.; Mia, Z. A.; Khaneja, H. S.; King, F. D. Structures in Solutions from Joint Experimental-Computational Analysis: Applications to Cyclic Molecules and Studies of Noncovalent Interactions Journal of Physical Chemistry A, (116): 1093-1109 2012. Alkorta, I.; Azofra, L. M.; Sanchez-Sanz, G.; Elguero, J. A theoretical study of six-membered rings containing the -N=S-S=N- motif Structural Chemistry, (23): 1245-1252 2012. Alkorta, I.; Sanchez-Sanz, G.; Elguero, J.; Del Bene, J. E. Influence of Hydrogen Bonds on the P center dot center dot center dot P Pnicogen Bond Journal of Chemical Theory and Computation, (8): 2320-2327 2012. Allen, S. E.; Mahatthananchai, J.; Bode, J. W.; Kozlowski, M. C. Oxyanion Steering and CH-pi Interactions as Key Elements in an N-Heterocyclic Carbene- Catalyzed 4+2 Cycloaddition Journal of the American Chemical Society, (134): 12098-12103 2012. Altarsha, M.; Ingrosso, F.; Ruiz-Lopez, M. F. A New Glimpse into the CO2-Philicity of Carbonyl Compounds Chemphyschem, (13): 3397-3403 2012. Alvarez, B.; Alvarez, M. A.; Amor, I.; Garcia, M. E.; Garcia-Vivo, D.; Suarez, J.; Ruiz, M. A. Dimolybdenum Cyclopentadienyl Complexes with Bridging Chalcogenophosphinidene Ligands Inorganic Chemistry, (51): 7810-7824 2012. Alvarez, M. A.; Amor, I.; Garcia, M. E.; Garcia-Vivo, D.; Ruiz, M. A.; Suarez, J. Reactivity of the Phosphinidene-Bridged Complexes Mo2CP(mu-kappa(1):kappa(1),eta(5)- PC5H4)(eta(6)-1,3,5-(C6H3Bu3)-Bu-t)(C O)(2) and Mo2Cp2(mu-PH)(eta(6)-1,3,5-(C6H3Bu3)-Bu- t)(CO)(2) toward Alkynes: Multicomponent Reactions in the Presence of Ligands Organometallics, (31): 2749-2763 2012. Alvarez, M. A.; Garcia, M. E.; Garcia-Vivo, D.; Ramos, A.; Ruiz, M. A. Activation of H-H and H-O Bonds at Phosphorus with Diiron Complexes Bearing Pyramidal Phosphinidene Ligands Inorganic Chemistry, (51): 3698-3706 2012. Amatori, S.; Ambrosi, G.; Fanelli, M.; Formica, M.; Fusi, V.; Giorgi, L.; Macedi, E.; Micheloni, M.; Paoli, P.; Pontellini, R.; Rossi, P. Synthesis, Basicity, Structural Characterization, and Biochemical Properties of Two (3-Hydroxy-4- pyron-2-yl)methyl amine Derivatives Showing Antineoplastic Features Journal of Organic Chemistry, (77): 2207-2218 2012. Ambati, J.; Saiyed, H.; Rankin, S. E. DFT investigation of NH3 physisorption on CuSO4 impregnated SiO2 Physical Chemistry Chemical Physics, (14): 6617-6627 2012. An, X. L.; Li, R.; Li, Q. Z.; Liu, X. F.; Li, W. Z.; Cheng, J. B. Substitution, cooperative, and solvent effects on pi pnicogen bonds in the FH2P and FH2As complexes Journal of Molecular Modeling, (18): 4325-4332 2012. Anafcheh, M.; Ghafouri, R. BN-Substituted fullerenes C60-2x(BN)(x): a computational B-11 and N-15 NMR study Structural Chemistry, (23): 1921-1929 2012. Anafcheh, M.; Ghafouri, R. A computational investigation of B-11 electric field gradient and chemical shielding tensors as well as NBO analysis in the B80 fullerene Solid State Sciences, (14): 381-386 2012. Anafcheh, M.; Ghafouri, R. Density functional investigation of the electronic properties of B80 fullerene exposed to regioselective chemisorption of nucleophiles NH3, PH3 and AsH3 Superlattices and Microstructures, (52): 861-871 2012. Anafcheh, M.; Ghafouri, R.; Hadipour, N. L. H-1 and Si-29 NMR investigation of SinHn polysilanes with n <= 60: A DFT study Physica E-Low-Dimensional Systems & Nanostructures, (44): 2099-2104 2012. Anafcheh, M.; Ghafouri, R.; Naderi, F. Exploring electronic structures for the most stable isomers of C12B6N6 and B6N6C12 heterofullerenes based on NMR, NICS and NBO analysis: A DFT study Physica E-Low-Dimensional Systems & Nanostructures, (44): 1992-1998 2012. Anbuselvan, C.; Jayabharathi, J.; Thanikachalam, V.; Tamilselvi, G. Physico-chemical studies on some fluorescence sensors: DFT based ESIPT process Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy, (97): 125-130 2012. Anglada, J. M.; Torrent-Sucarrat, M.; Ruiz-Lopez, M. F.; Martins-Costa, M. Is the HO4-Anion a Key Species in the Aqueous-Phase Decomposition of Ozone? Chemistry-a European Journal, (18): 13435-13445 2012. Anjos, I. C.; Vasconcellos, M.; Rocha, G. B. A DFT and Natural Resonance Theory investigation of the electronic structure of mesoionic compounds Theoretical Chemistry Accounts, (131) 2012. Antognini, A. F.; Oberhammer, H.; Cutin, E. H.; Robles, N. L. Vibrational properties of some elusive members of the R-N=S=O family: CF3-N=S=O and SF5- N=S=O Journal of Molecular Structure, (1023): 75-80 2012. Antognini, A. F.; Robles, N. L.; Cutin, E. H.; Bernhardt, E.; Hirschberg, M.; Zeng, X. Q.; Willner, H.; Oberhammer, H.