Modern quantum chemical methods for calculating spin–spin coupling constants: theoretical basis and structural applications in chemistry
作者： Yu Yu Rusakov , L B Krivdin
DOI: 10.1070/RC2013V082N02ABEH004350
关键词: Basis (linear algebra) 、 Chemical physics 、 Computational chemistry 、 Coupling constant 、 Spin-½ 、 Bibliography 、 NMR spectra database 、 Chemistry 、 Quantum chemical
摘要: The modern quantum chemical methods for calculating spin–spin coupling constants in NMR spectra are reviewed. theoretical basis of these and author's vision the prospects their development practical applications structural stereochemical studies presented. bibliography includes 288 references.
harvard.edu
sci-hub.se 参考文章(247)
Thomas Enevoldsen, Jens Oddershede, Stephan P. A. Sauer, Correlated calculations of indirect nuclear spin-spin coupling constants using second-order polarization propagator approximations: SOPPA and SOPPA(CCSD) Theoretical Chemistry Accounts. ,vol. 100, pp. 275- 284 ,(1998) , 10.1007/S002140050388
Boris A. Trofimov, Ol’ga V. Petrova, Lyubov’ N. Sobenina, Igor’ A. Ushakov, Al’bina I. Mikhaleva, Yurii Yu. Rusakov, Leonid B. Krivdin, Easy α- to β-migration of an enol moiety on a pyrrole ring Tetrahedron Letters. ,vol. 47, pp. 3645- 3648 ,(2006) , 10.1016/J.TETLET.2006.03.148
P. C. Hariharan, J. A. Pople, The influence of polarization functions on molecular orbital hydrogenation energies Theoretical Chemistry Accounts. ,vol. 28, pp. 213- 222 ,(1973) , 10.1007/BF00533485
S. Miertuš, E. Scrocco, J. Tomasi, Electrostatic interaction of a solute with a continuum. A direct utilizaion of AB initio molecular potentials for the prevision of solvent effects Chemical Physics. ,vol. 55, pp. 117- 129 ,(1981) , 10.1016/0301-0104(81)85090-2
Yury Yu. Rusakov, Leonid B. Krivdin, Lyubov K. Papernaya, Alexandra A. Shatrova, Stereochemical behavior of 77Se-1H spin-spin coupling constants in pyrazolyl-1,3-diselenanes and 1,2-diselenolane Magnetic Resonance in Chemistry. ,vol. 50, pp. 169- 173 ,(2012) , 10.1002/MRC.2863
Magdalena Pecul, Trygve Helgaker, The Spin–Spin Coupling Constants in Ethane, Methanol and Methylamine: A Comparison of DFT, MCSCF and CCSD Results International Journal of Molecular Sciences. ,vol. 4, pp. 143- 157 ,(2003) , 10.3390/I4030143
Rodney J. Bartlett, Monika Musiał, Coupled-cluster theory in quantum chemistry Reviews of Modern Physics. ,vol. 79, pp. 291- 352 ,(2007) , 10.1103/REVMODPHYS.79.291
Michael Filatov, Dieter Cremer, Calculation of indirect nuclear spin–spin coupling constants within the regular approximation for relativistic effects The Journal of Chemical Physics. ,vol. 120, pp. 11407- 11422 ,(2004) , 10.1063/1.1752876
Kenneth Ruud, Luca Frediani, Roberto Cammi, Benedetta Mennucci, Solvent Effects on the Indirect Spin–Spin Coupling Constants of Benzene: The DFT-PCM Approach International Journal of Molecular Sciences. ,vol. 4, pp. 119- 134 ,(2003) , 10.3390/I4030119
Yu. Yu. Rusakov, L. B. Krivdin, L. M. Sinegovskaya, N. V. Istomina, L. A. Oparina, A. V. Stepanov, B. A. Trofimov, Synthesis and conformational analysis of furfuryl vinyl ethers Russian Chemical Bulletin. ,vol. 57, pp. 2132- 2138 ,(2008) , 10.1007/S11172-008-0289-Z