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
收藏
页码：90 / 95
页数：6
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