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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >An ab initio study of N-15-B-11 spin-spin coupling constants for borazine and selected derivatives
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An ab initio study of N-15-B-11 spin-spin coupling constants for borazine and selected derivatives

机译：从头开始研究硼嗪和所选衍生物的N-15-B-11自旋-自旋偶联常数

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摘要

Ab initio equation-of-motion coupled-cluster singles and doubles (EOM-CCSD) calculations have been performed to investigate substituent effects on coupling constants for borazine and selected substituted borazines. For molecules in which F atoms are not bonded to adjacent atoms in the ring, F substitution increases the one-bond B-11-N-15 coupling constants involving the atom at which substitution occurs but leaves the remaining one-bond B-N coupling constants essentially unchanged. For these molecules, the magnitudes of one-bond B-N coupling constants are only slightly dependent on the number of F atoms present. Fluorine substitution at adjacent B and N atoms in the borazine ring further increases the one-bond B-N coupling constant involving the substituted atoms and has the same effect on the other one-bond coupling constants as observed for corresponding molecules in which substitution occurs at alternate sites. In contrast to the effect of F substitution, substitution of Li at either N or B decreases one- bond B-N coupling constants relative to borazine. The effects of F and Li substitution on one-bond B-N coupling constants for borazine are similar to F and Li substitution effects on C-13-C-13 coupling constants for benzene.
机译：已经进行了从头算运动方程耦合簇单双计算（EOM-CCSD），以研究取代基对硼嗪和所选取代硼嗪耦合常数的影响。对于其中F原子未与环中相邻原子键合的分子，F取代会增加涉及发生取代的原子的单键B-11-N-15耦合常数，但基本上保留其余的单键BN耦合常数。不变。对于这些分子，单键B-N耦合常数的大小仅略微取决于存在的F原子数。硼嗪环中相邻的B和N原子上的氟取代进一步增加了涉及被取代原子的单键BN耦合常数，并且与在替换位置发生取代的相应分子所观察到的其他单键耦合常数具有相同的作用。与F取代的影响相反，在N或B处取代Li相对于硼嗪降低了单键B-N偶联常数。 F和Li取代对硼嗪的单键B-N偶联常数的影响与F和Li取代对苯的C-13-C-13偶联常数的影响相似。

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