化学物理学报
化學物理學報
화학물이학보
CHINESE JOURNAL OF CHEMICAL PHYSICS
2006年
4期
301-304
,共4页
异质富勒烯%C76BN%电子光谱%IR光谱
異質富勒烯%C76BN%電子光譜%IR光譜
이질부륵희%C76BN%전자광보%IR광보
Heterofullerene%C76BN%Electronic spectrum%IR spectrum
用INDO方法对C76BN的22种可能异构体进行较系统的理论研究,表明最稳定的两种异构体52,53-C76BN和29,28-C76BN是B和N直接相连并位于C78(C2v)椭球长轴附近的6/6键上;用INDO/SCI方法计算C76BN的电子光谱表明,其长波吸收峰与C78(C2v)相比发生红移.用AM1方法对C76BN的四种稳定异构体进行构型优化及红外光谱研究表明,BN单元的取代削弱C原子之间的共轭而使红外频率变小.
用INDO方法對C76BN的22種可能異構體進行較繫統的理論研究,錶明最穩定的兩種異構體52,53-C76BN和29,28-C76BN是B和N直接相連併位于C78(C2v)橢毬長軸附近的6/6鍵上;用INDO/SCI方法計算C76BN的電子光譜錶明,其長波吸收峰與C78(C2v)相比髮生紅移.用AM1方法對C76BN的四種穩定異構體進行構型優化及紅外光譜研究錶明,BN單元的取代削弱C原子之間的共軛而使紅外頻率變小.
용INDO방법대C76BN적22충가능이구체진행교계통적이론연구,표명최은정적량충이구체52,53-C76BN화29,28-C76BN시B화N직접상련병위우C78(C2v)타구장축부근적6/6건상;용INDO/SCI방법계산C76BN적전자광보표명,기장파흡수봉여C78(C2v)상비발생홍이.용AM1방법대C76BN적사충은정이구체진행구형우화급홍외광보연구표명,BN단원적취대삭약C원자지간적공액이사홍외빈솔변소.
Twenty-tow possible isomers for C76BN were studied by INDO methods. The two most stable geometries are 52,53-C76BN and 29,28-C76BN, in which boron and nitrogen atoms are connected with each other and located at the 6/6 bond near the longest axis of C78(C2v). Electronic spectra of C76BN were investigated with INDO/SCI method. UV absorptions of C76BN are red-shifted compared with those of C78(C2v). The structures and IR spectra for the four stable isomers of C76BN were calculated by AM1 method. It was indicated that the substitution of the BN unit weakens the conjugation of carbon atoms, leading to the decrease of IR frequencies.
