Gas-phase conformational distributions for the 2-alkylalcohols 2-pentanol and 2-hexanol from microwave spectroscopy

被引：10

作者：

Tubergen, Michael J. ^{[1
]}

Conrad, Andrew R. ^{[1
]}

Chavez, Roberto E., III ^{[1
]}

Hwang, Injung ^{[1
]}

Suenram, Richard D. ^{[2
]}

Pajski, Jason J. ^{[2
]}

Pate, Brooks H. ^{[2
]}

机构：

[1] Kent State Univ, Dept Chem, Kent, OH 44242 USA

[2] Univ Virginia, Dept Chem, Charlottesville, VA 22901 USA

来源：

JOURNAL OF MOLECULAR SPECTROSCOPY | 2008年 / 251卷 / 1-2期

基金：

美国国家科学基金会;

关键词：

microwave spectroscopy; FTMW spectroscopy; chirped-pulse FTMW; alkylalcohol;

D O I：

10.1016/j.jms.2008.03.020

中图分类号：

O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];

学科分类号：

070203 ; 070304 ; 081704 ; 1406 ;

摘要：

Chirped-pulse and cavity Fourier-transform microwave spectrometers were used to record rotational spectra arising from four conformational Structures of 2-pentanol and 14 conformations of 2-hexanol. Each conformer's rotational spectrum Consists of 10-89 transitions, making the microwave spectra of the alkylalcohols very congested. Assignments of the spectra to conformational structures were made by comparison of the experimental moments of inertia and dipole-selection-rule intensities to predictions from ab initio (MP2/6-311++G**) model structures. The all-anti configurations of 2-pentanol and 2-hexanol were calculated to have the lowest energies and gave rise to the strongest signals. Spectra were observed from conformers up to 4 kJ mol(-1) above these minimum energy Structures. (C) 2008 Elsevier Inc. All rights reserved.

引用

页码：330 / 338

页数：9

共 23 条

[1] STRUCTURE AND ROTATIONAL ISOMERIZATION OF FREE HYDROCARBON CHAINS [J].