The tetrahydropyran ••• HCl dimer:: a theoretical study

被引：12

作者：

Valdés, H ^{[1
]}

Rayón, VM ^{[1
]}

Sordo, JA ^{[1
]}

机构：

[1] Univ Oviedo, Fac Quim, Dept Quim Fis & Analit, Lab Quim Computac, E-33006 Oviedo, Principado De A, Spain

来源：

CHEMICAL PHYSICS LETTERS | 2000年 / 320卷 / 5-6期

关键词：

D O I：

10.1016/S0009-2614(00)00280-3

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 potential energy surface of the tetrahydropyrane ... HCl system was explored at the MP2/6-31G(d,p) level of theory. The computed geometries for the axial and equatorial conformers agree rather well with the experimental data from microwave spectroscopy. The QCISD(T)/6-31G(d,p)//MP2/6-31G(d,p) stabilization energies for the two conformers are rather similar. Further theoretical analyses suggest that the axial conformer should be slightly more stable. (C) 2000 Elsevier Science B.V. All rights reserved.

引用

页码：507 / 512

页数：6

共 30 条

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