THE TOWNES AND DAILEY APPROACH TO THE INTERPRETATION OF NQR PARAMETERS IN THE LIGHT OF NONEMPIRICAL CALCULATIONS - 3-MEMBERED RINGS

被引：5

作者：

BALAKINA, MY ^{[1
]}

FOMINYKH, OD ^{[1
]}

MOROZOVA, ID ^{[1
]}

OSOKIN, DY ^{[1
]}

机构：

[1] RUSSIAN ACAD SCI,KAZAN PHYS TECH INST,KAZAN 420029,RUSSIA

来源：

MAGNETIC RESONANCE IN CHEMISTRY | 1995年 / 33卷 / 10期

关键词：

NONEMPIRICAL CALCULATIONS; NQR PARAMETERS; TOWNES AND DAILEY THEORY; 3-MEMBERED RINGS; LMO APPROACH;

D O I：

10.1002/mrc.1260331002

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The nuclear and electronic contributions to the EFG tenser components eq(ii) at N-14, O-17, S-33 and Cl-35 nuclei in aziridine, methylaziridine, chloroaziridine, oxirane and thiirane were determined. The nuclear contributions were calculated within classical representations, while electronic contributions were calculated non-empirically using a 6-31G* basis set within the framework of the LMO approach. On the basis of the analysis of the contributions to the EFG tenser components from definite bond and lone-pair orbitals, the main concepts of the Townes and Dailey approach were tested.

引用

页码：761 / 766

页数：6

共 10 条

[1] AB INITIO CALCULATION OF QUADRUPOLE COUPLING CONSTANT OF 14N IN HCN FCN CICN HC2CN CN-OCN-SCN- AND EXAMINATION OF TOWNES-DAILEY INTERPRETATION IN TERMS OF EXCLUSIVE ORBITALS [J].

BONACCOR.R ;

SCROCCO, E ;

TOMASI, J .

JOURNAL OF CHEMICAL PHYSICS, 1969, 50 (07) :2940-&

[2]

Boys S. F., 1966, QUANTUM THEORY ATOMS

[3]

FOMINYKH OD, 1994, J MOL STRUCT THEOCHE, V315, P229

[4]

FOMINYKH OD, 1993, J MOL STRUCT THEOCHE, V279, P29

[5] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .23. A POLARIZATION-TYPE BASIS SET FOR 2ND-ROW ELEMENTS [J].

FRANCL, MM ;

PIETRO, WJ ;

HEHRE, WJ ;

BINKLEY, JS ;

GORDON, MS ;

DEFREES, DJ ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1982, 77 (07) :3654-3665

[6]

LUCKEN EAC, 1972, TOP CURR CHEM, V30, P156

[7]

PETERSON M, 1981, MONSTERGAUSS 81

[8]

SAFIN IA, 1977, NUCLEAR QUADRUPOLE R

[9]

SEMIN GK, 1972, APPLICATION NQR CHEM

[10] DETERMINATION OF ELECTRONIC STRUCTURE OF MOLECULES FROM NUCLEAR QUADRUPOLE EFFECTS [J].

TOWNES, CH ;

DAILEY, BP .

JOURNAL OF CHEMICAL PHYSICS, 1949, 17 (09) :782-796

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