Conformational landscapes in flexible organic molecules: 3-phenylpropanol

被引：4

作者：

Elks, John M. F. ^{[1
]}

Kroemer, Romano T. ^{[1
]}

McCombie, June ^{[2
]}

Robertson, Evan G. ^{[1
]}

Simons, John P. ^{[1
]}

Walker, Melinda ^{[2
]}

机构：

[1] Phys & Theoret Chem Lab, Oxford OX1 3QZ, England

[2] Univ Nottingham, Dept Chem, Nottingham NG7 2RD, England

来源：

PHYSCHEMCOMM | 1998年 / 1卷 / 03期

基金：

英国工程与自然科学研究理事会;

关键词：

D O I：

10.1039/a806580b

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：

3-phenylpropanol has been studied in a jet-cooled environment, using laser induced fluorescence and mass selected R2PI excitation spectroscopy of the S-1 <- S-0 electronic transitions. Several conformer origins are observed for both the isolated molecule and its hydrated clusters. Partially resolved rotational band contours of the two strongest monomer features have been analysed with the aid of a new program, developed to fit experimental band contours using correlation analysis. Comparison with ab initio molecular orbital calculations, conducted at the MP2/6-31G* level for the ground state and CIS/6-31G* for the first electronically excited singlet state, allows assignment to two folded conformers with GG and AG conformations about their C-alpha-C-beta and C-beta-C-delta bonds. The stability of these conformers is discussed with reference to van der Waals interactions and compared to other related molecules: 2-phenylethanol, n-propyl and n-butylbenzene and propan-1-ol.

引用

页码：1 / 12

页数：12

共 13 条

[1] MICROWAVE SPECTRUM OF NORMAL PROPYL ALCOHOL [J].