Restricted Conformational Flexibility of Furanose Derivatives:  Ab Initio Interpretation of Their Nuclear Spin−Spin Coupling Constants

Petr Bouř; Ivan Raich; Jakub Kaminský; Richard Hrabal; Jan Čejka; Vladimír Sychrovský

doi:10.1021/jp037872i

Restricted Conformational Flexibility of Furanose Derivatives: Ab Initio Interpretation of Their Nuclear Spin−Spin Coupling Constants

The Journal of Physical Chemistry A ◽

10.1021/jp037872i ◽

2004 ◽

Vol 108 (30) ◽

pp. 6365-6372 ◽

Cited By ~ 10

Author(s):

Petr Bouř ◽

Ivan Raich ◽

Jakub Kaminský ◽

Richard Hrabal ◽

Jan Čejka ◽

...

Keyword(s):

Ab Initio ◽

Nuclear Spin ◽

Conformational Flexibility ◽

Coupling Constants ◽

Spin Coupling ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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The orbital diamagnetic contribution to nuclear spin—spin coupling constants in the first- and second-row hydrides: An AB initio study

Chemical Physics Letters ◽

10.1016/0009-2614(83)87156-5 ◽

1983 ◽

Vol 98 (3) ◽

pp. 229-232 ◽

Cited By ~ 24

Author(s):

Richard E. Overill ◽

Martyn F. Guest

Keyword(s):

Ab Initio ◽

Nuclear Spin ◽

Coupling Constants ◽

Spin Coupling ◽

Ab Initio Study ◽

Diamagnetic Contribution ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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Ab initio study of the J(CC) indirect nuclear spin-spin coupling constants in cyclobutane and related systems

Chemical Physics ◽

10.1016/0301-0104(87)80192-1 ◽

1987 ◽

Vol 117 (3) ◽

pp. 415-420 ◽

Cited By ~ 15

Author(s):

V. Galasso

Keyword(s):

Ab Initio ◽

Nuclear Spin ◽

Coupling Constants ◽

Spin Coupling ◽

Ab Initio Study ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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An ab initio study of the nuclear spin-spin coupling constants in the second-row hydrides

Chemical Physics Letters ◽

10.1016/0009-2614(80)80729-9 ◽

1980 ◽

Vol 73 (3) ◽

pp. 612-615 ◽

Cited By ~ 26

Author(s):

M.F. Guest ◽

R.E. Overall

Keyword(s):

Ab Initio ◽

Nuclear Spin ◽

Coupling Constants ◽

Spin Coupling ◽

Ab Initio Study ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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Ab initio calculations of through-space nuclear spin?spin coupling constants with theIPPP method

International Journal of Quantum Chemistry ◽

10.1002/qua.560300753 ◽

1986 ◽

Vol 30 (S20) ◽

pp. 603-612 ◽

Cited By ~ 12

Author(s):

Gustavo E. Scuseria ◽

Rub�n H. Contreras

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Nuclear Spin ◽

Coupling Constants ◽

Spin Coupling ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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Ab initio molecular orbital calculations of nuclear spin–spin coupling constants in PH−2, PH3, PH+4 and P2H4

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(98)00088-8 ◽

1998 ◽

Vol 434 (1-3) ◽

pp. 75-84 ◽

Cited By ~ 3

Author(s):

D. Chakraborty ◽

P. Chandra

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Nuclear Spin ◽

Coupling Constants ◽

Spin Coupling ◽

Molecular Orbital Calculations ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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Ab initio MO studies of nuclear spin-spin coupling constants in CH4, SiH4, AlH 4 ? and GeH4 systems

Theoretica Chimica Acta ◽

10.1007/bf01225118 ◽

1994 ◽

Vol 89 (4) ◽

pp. 261-272 ◽

Cited By ~ 8

Author(s):

Anil C. Nair ◽

P. Chandra

Keyword(s):

Ab Initio ◽

Nuclear Spin ◽

Coupling Constants ◽

Spin Coupling ◽

Spin Coupling Constants ◽

Ab Initio Mo ◽

Spin Spin Coupling

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Calculation of nuclear spin-spin coupling constants with ab initio molecular orbital wave functions

The Journal of Physical Chemistry ◽

10.1021/j100147a018 ◽

1993 ◽

Vol 97 (45) ◽

pp. 11657-11665 ◽

Cited By ~ 15

Author(s):

Arthur S. Edison ◽

John L. Markley ◽

Frank Weinhold

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Nuclear Spin ◽

Wave Functions ◽

Coupling Constants ◽

Spin Coupling ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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Theoretical ab initio calculation of the indirect nuclear spin-spin coupling constants of monohetero cyclopropanes and cyclopropenes via the equations-of-motion method

Journal of Magnetic Resonance (1969) ◽

10.1016/0022-2364(87)90052-7 ◽

1987 ◽

Vol 71 (2) ◽

pp. 229-236 ◽

Cited By ~ 4

Author(s):

G Fronzoni ◽

V Galasso

Keyword(s):

Ab Initio ◽

Nuclear Spin ◽

Ab Initio Calculation ◽

Equations Of Motion ◽

Coupling Constants ◽

Spin Coupling ◽

Spin Coupling Constants ◽

Spin Spin Coupling ◽

Motion Method

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Ab Initio Calculations of the Intermolecular Nuclear Spin-Spin Coupling Constants

Computational Chemistry: Reviews of Current Trends ◽

10.1142/9789812564368_0003 ◽

2003 ◽

pp. 131-160 ◽

Cited By ~ 4

Author(s):

Magdalena Pecul ◽

Joanna Sadlej

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Nuclear Spin ◽

Coupling Constants ◽

Spin Coupling ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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A study of the correlativity between the ab initio maximum bond order hybrid orbital calculation results and the nuclear spin-spin coupling constants

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(94)04036-r ◽

1995 ◽

Vol 337 (1) ◽

pp. 67-76 ◽

Cited By ~ 1

Author(s):

Chang-Guo Zhan ◽

Shi-Yong Ye ◽

Wei-Xin Zhu ◽

Chang-Jun Zhang

Keyword(s):

Ab Initio ◽

Nuclear Spin ◽

Bond Order ◽

Coupling Constants ◽

Spin Coupling ◽

Maximum Bond Order ◽

Hybrid Orbital ◽

Calculation Results ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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