摘要
三聚氰胺(C_(3)H_(6)N_(6))是一种工业原料,对人体危害极大,被世界卫生组织列为致癌物,研究其在外电场中的性质尤为重要。利用密度泛函理论,在B3PW91/6-31+(d,p)基组水平上,研究在外电场(0~0.010 a.u.)的作用下,三聚氰胺分子的键长、总能量、偶极矩(诱导偶极矩)、lowest unoccupied molecular orbital(LUMO)-highest occupied molecular orbital(HOMO)能隙、红外光谱、解离势能面的变化。通过对不同外加电场作用下C_(3)H_(6)N_(6)分子基态稳定电子结构的计算,结果表明:在N—C键方向上加电场,随着外电场的逐渐加大,C_(3)H_(6)N_(6)分子的总能量逐渐减小,偶极矩逐渐增大,能隙逐渐减小。电场对不同的键长影响不同,随着外电场逐渐加大,不同N—C键键长变化不同,其中,N_(7)—C_(1)键逐渐增大,N_(5)—C_(1)键逐渐减小,N—H键长逐渐减小。
Melamine(C_(3)H_(6)N_(6))is an industrial raw material that is extremely harmful to the human body.It is listed as a carcinogen by the World Health Organization.It is particularly important to study its properties under external electric field.In this paper,we have studied the changes of bond length,total energy,dipole moment(induced dipole moment),lowest unoccupied molecular orbital(LUMO)-highest occupied molecular orbital(HOMO)energy gap,Infrared spectroscopy,and dissociation potential energy of C_(3)H_(6)N_(6)using density functional theory(DFT)at the B3PW91/6-31+(d,p)basis set level.By calculating the stable electronic structure of the C_(3)H_(6)N_(6)under external electric fields,the results show that when an electric field is applied in the direction of the N—C bond,the total energy of the C_(3)H_(6)N_(6)decreases,the dipole moment increases with the increases of the strength of external electric field gradually.On the contrary,the energy gap decreased with the increase of the strength of external field.The electric field has different effects on different bond lengths.As the external electric field gradually increases,the bond length of different N—C bonds changes differently,and the N—H bond length gradually decreases.
作者
王国成
陈宇
邹志伟
曹润平
刘玉柱
WANG Guocheng;CHEN Yu;ZOU Zhiwei;CAO Runping;LIU Yuzhu(Changwang School of Honors,Nanjing University of Information Science and Technology,Nanjing 210044,China;Jiangsu Collaborative Innovation Center on Atmospheric Environment and Equipment Technology(CICAEET),Nanjing 210044,China)
出处
《中国科学院大学学报（中英文）》
CAS
CSCD
北大核心
2023年第4期468-473,共6页
Journal of University of Chinese Academy of Sciences
基金
国家自然科学基金(U1932149)
南京信息工程大学大学生创新创业训练计划项目(202110300049Z)资助。
关键词
三聚氰胺
密度泛函理论
外电场
红外光谱
C_(3)H_(6)N_(6)
DFT
external electric field
infrared spectrum
