On the competition between weak O-H•••F and C-H•••F hydrogen bonds, in cooperation with C-H•••O contacts, in the difluoromethane-tert-butyl alcohol cluster

被引：22

作者：

Spada, Lorenzo ^{[1
]}

Tasinato, Nicola ^{[1
]}

Bosi, Giulio ^{[2
]}

Vazart, Fanny ^{[1
]}

Barone, Vincenzo ^{[1
]}

Puzzarini, Cristina ^{[2
]}

机构：

[1] Scuola Normale Super Pisa, Piazza Cavalieri 7, I-56126 Pisa, Italy

[2] Univ Bologna, Dipartimento Chim G Ciamician, Via Selmi 2, I-40126 Bologna, Italy

来源：

JOURNAL OF MOLECULAR SPECTROSCOPY | 2017年 / 337卷

关键词：

Weak hydrogen bonds; Rotational spectroscopy; Quantum chemistry; DFT calculations; Non-covalent interactions; SILICA-BASED MATERIALS; ROTATIONAL SPECTRUM; BASIS-SETS; VIBRATIONAL PROPERTIES; WAVE-FUNCTIONS; GAS-PHASE; WATER; SPECTROSCOPY; FLUORINE; THERMODYNAMICS;

D O I：

10.1016/j.jms.2017.04.001

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：

The 1:1 complex of tert-butyl alcohol with difluoromethane has been characterized by means of a joint experimental-computational investigation. Its rotational spectrum has been recorded by using a pulsed jet Fourier-Transform microwave spectrometer. The experimental work has been guided and supported by accurate quantum-chemical calculations. In particular, the computed potential energy landscape pointed out the formation of three stable isomers. However, the very low interconversion barriers explain why only one isomer, showing one O-H center dot center dot center dot F and two C-H center dot center dot center dot O weak hydrogen bonds, has been experimentally characterized. The effect of the H tert-butyl-group substitution has been analyzed from the comparison to the difluoromethane-water adduct. (C) 2017 Elsevier Inc. All rights reserved.

引用

页码：90 / 95

页数：6

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