F2BMF (M = V, Nb, and Ta) and FBMF2 (M = Nb and Ta): A Combined Matrix Isolation Infrared Spectroscopic and Quantum Chemical Investigation

被引：0

作者：

Ye, Haoyu ^{[1
]}

Cheng, Juanjuan ^{[1
]}

Pu, Zhen ^{[2
]}

Ao, Bingyun ^{[2
]}

Xu, Bing ^{[1
]}

机构：

[1] Tongji Univ, Sch Chem Sci & Engn, Shanghai Key Lab Chem Assessment & Sustainabil, Shanghai 200092, Peoples R China

[2] China Acad Engn Phys, Mianyang 621900, Sichuan, Peoples R China

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2020年 / 124卷 / 40期

基金：

中国国家自然科学基金;

关键词：

BORON MONOFLUORIDE; ELECTRON-DENSITY; ENERGY; COMPLEXES; CHEMISTRY; SPECTRA; ATOMS; CL;

D O I：

10.1021/acs.jpca.0c05132

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：

Through matrix isolation infrared spectrometry and quantum chemical calculations, the reactions of laser ablated V, Nb, and Ta with boron trifluoride were investigated in excess solid neon at 4 K. The possible reaction products FBMF2 , F-2 BMF, and BMF3 (M = V, Nb, and Ta) were calculated at the B3LYP, BPW91, and CCSD(T) levels of theory. The B-M bond strength in FBMF2 molecules is confirmed by energy decomposition analysis-natural orbitals for chemical valence calculations, CASSCF calculation, and natural bond orbital analysis, which favors one sigma bond and two half pi bonds.

引用

页码：8192 / 8200

页数：9

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