WB_(3)O_(3)^(+/0/-)团簇结构与性质探究  

Study on the Structures and Properties of WB_(3)O_(3)^(+/0/-)Clusters

作　　者：刘红 田文娟 和斐亚 陈绘丽[1] 闫苗[2] 郭紫妍 LIU Hong;TIAN Wenjuan;HE Feiya;CHEN Huili;YAN Miao;GUO Ziyan(Insititute of Molecular Science,Shanxi University,Taiyuan 030006,China;Department of Chemistry,Xinzhou Normal University,Xinzhou 034000,China)

机构地区：[1]山西大学分子科学研究所,山西太原030006 [2]忻州师范学院化学系,山西忻州034000

出　　处：《山西大学学报（自然科学版）》2023年第6期1402-1410,共9页Journal of Shanxi University(Natural Science Edition)

基　　金：山西省高等学校科技创新计划(2019L0085);中央引导地方科技发展专项资金(YDZX20191400002916);山西省基础研究计划项目(202103021224028,20210302124219)。

摘　　要：本文基于第一性原理预测了WB_(3)O_(3)^(+/0/-)团簇的结构和性质。结果分析表明WB_(3)O_(3)^(+)(1,^(3)A)呈一个扭曲的“三角形”状结构,三个O分别位于三角形的三个顶点,表现出多个多中心作用。WB_(3)O_(3)^(-)(2,^(5)B_(2))具有C_(2v)对称性,其中心W分别连接3个端B≡O基团。而中性WB_(3)O_(3)有两个能量相近的结构,分别为3(C_(s),^(2)A')和3'(C_(s),^(2)A''),结构3具有π芳香性,包含一个“W-B-B”三角形、2个端B≡O和1个端W≡O基团,其中三角形通过B-Bσ作用与一个B≡O相连接;另外一个与之能量相近的结构呈“扇形”,其中W与1个O之间形成1个σ和2个π轨道,与另外3个B以及2个O以三中心的形式作用为主。Based upon the first-principles calculations,the structures and bonding properties of WB_(3)O_(3)^(+/0/-)clusters were predicted.The results show that the structure of the WB_(3)O_(3)^(+)(1,^(3)A)is a twisted"triangle",in which three O atoms are at the vertices of the triangle.C_(2v)WB_(3)O_(3)^(-)(2,^(5)B_(2))contains a central W atom and three B≡O units that are linked to it.Compared with the above two structures,the neutral WB_(3)O_(3) has two different structures with close energy:3(C_(s),^(2)A')and 3'(C_(s),^(2)A'').The structure 3 possesses π aromaticity and contains a triangular"W-B-B",two terminal B≡O and one W≡O unit.Another one adopts"fan-shaped"geometry,in which W forms a triple bond with one terminal O and interacts with three B and two O atoms by three-center bonds.

关 键 词：第一性原理计算 金属修饰硼氧团簇 硼羰基 几何结构和电子性质 化学成键 

分 类 号：O641[理学—物理化学]