Density Functional Study of Structures and Electron Affinities of BrO4F/BrO4F-

被引：1
|
作者：
Gong, Liangfa [1 ]
Xiong, Jieming [1 ]
Wu, Xinmin [1 ]
Qi, Chuansong [1 ]
Li, Wei [1 ]
Guo, Wenli [1 ]
机构：
[1] Beijing Inst Petrochem Technol, Coll Chem Engn, Beijing 102617, Peoples R China
来源：
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES | 2009年 / 10卷 / 07期
关键词：
density functional theory; bromine fluorine oxides; DFT-based descriptors; EA; 2/1 DIOCTAHEDRAL SMECTITE; AB-INITIO; VIBRATIONAL-SPECTRA; PERBROMYL-FLUORIDE; CORRELATION-ENERGY; BASIS SETS; MONTMORILLONITE; ENERGETICS; PROPERTY; OXIDES;
D O I：
10.3390/ijms10073128
中图分类号：
Q5 [生物化学]; Q7 [分子生物学];
学科分类号：
071010 ; 081704 ;
摘要：
The structures, electron affinities and bond dissociation energies of BrO4F/BrO4F- species have been investigated with five density functional theory (DFT) methods with DZP++ basis sets. The planar F-Br center dot center dot center dot O-2 center dot center dot center dot O-2 complexes possess (3)A' electronic state for neutral molecule and (4)A' state for the corresponding anion. Three types of the neutral-anion energy separations are the adiabatic electron affinity (EA(ad)), the vertical electron affinity (EA(vert)), and the vertical detachment energy (VDE). The EA(ad) value predicted by B3LYP method is 4.52 eV. The bond dissociation energies D-e (BrO4F -> BrO4-mF + O-m) (m = 1-4) and D-e(-) (BrO4F- -> BrO4-mF- + O-m and BrO4F- -> BrO4-mF + O-m(-)) are predicted. The adiabatic electron affinities (EAad) were predicted to be 4.52 eV for F-Br center dot center dot center dot O-2 center dot center dot center dot O-2 ((3)A'<- (4)A') (B3LYP method).
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页码：3128 / 3148
页数：21
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