MODEL STUDY OF THE PRIMARY H/D ISOTOPE EFFECTS ON THE NMR CHEMICAL-SHIFT IN STRONG HYDROGEN-BONDED SYSTEMS

被引:22
作者
VENER, MV
机构
[1] Scientific-Education Centre, Peoples' Friendship University, Moscow
关键词
D O I
10.1016/0301-0104(92)80091-9
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The model of the OHO (ODO) quasisymmetric fragment potential energy surface suggested earlier is used for calculation of the H/D substitution effect on the chemical shift (delta(H) or delta(D)) of the bridged nucleus as function of the O-O equilibrium distance R(e)H (2.40 less-than-or-equal-to R(e)H less-than-or-equal-to 2.60 angstrom) for systems with a strong H bond. The theoretical curves are compared with the experimental data. The non-monotonous DELTAdelta(H/D) = delta(H)-delta(D) dependence on R(e)H and on delta(H) as well as the negative and large positive (>0.2 ppm) DELTAdelta(H/D) values are interpreted.
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页码:311 / 316
页数:6
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