湖北理工学院学报
湖北理工學院學報
호북리공학원학보
Journal of Huangshi Institute of Technology
2013年
4期
42-44,54
,共4页
任洁%刘旭峰%郭俊旺
任潔%劉旭峰%郭俊旺
임길%류욱봉%곽준왕
苯%衍生物%密度泛函理论%电子结构%振动频率
苯%衍生物%密度汎函理論%電子結構%振動頻率
분%연생물%밀도범함이론%전자결구%진동빈솔
benzene%derivatives%density functional theory%electronic structure%vibrational frequencies
采用密度泛函理论B3LYP/6-31G倡方法对苯及其衍生物进行结构优化,并对其稳定性、电荷布局、振动频率进行分析讨论。结果表明:当苯环上的一个氢被-CH3、-NH2、-OH、-OCH3取代后,其结构稳定性依次增强;邻对位碳原子具有较高的负电荷,所以邻对位易于发生亲电取代反应;取代基为-CH3的C -H 伸缩振动向短波方向移动,-NH2、-OH、-OCH3使 C -H 伸缩振动向长波方向移动。找到了苯及其衍生物之间存在的规律,为实验研究提供理论指导。
採用密度汎函理論B3LYP/6-31G倡方法對苯及其衍生物進行結構優化,併對其穩定性、電荷佈跼、振動頻率進行分析討論。結果錶明:噹苯環上的一箇氫被-CH3、-NH2、-OH、-OCH3取代後,其結構穩定性依次增彊;鄰對位碳原子具有較高的負電荷,所以鄰對位易于髮生親電取代反應;取代基為-CH3的C -H 伸縮振動嚮短波方嚮移動,-NH2、-OH、-OCH3使 C -H 伸縮振動嚮長波方嚮移動。找到瞭苯及其衍生物之間存在的規律,為實驗研究提供理論指導。
채용밀도범함이론B3LYP/6-31G창방법대분급기연생물진행결구우화,병대기은정성、전하포국、진동빈솔진행분석토론。결과표명:당분배상적일개경피-CH3、-NH2、-OH、-OCH3취대후,기결구은정성의차증강;린대위탄원자구유교고적부전하,소이린대위역우발생친전취대반응;취대기위-CH3적C -H 신축진동향단파방향이동,-NH2、-OH、-OCH3사 C -H 신축진동향장파방향이동。조도료분급기연생물지간존재적규률,위실험연구제공이론지도。
Density functional theory B3LYP with 6-31G* basis set has been used to optimize the geometries of benzene and its derivatives .The stability ,Mulliken charges and vibrational frequencies have been investiga-ted.The results show that stability is intensive when the benzene ring is replaced by -CH3、 -NH2、-OH、-OCH3 .Electrophilic substitution could occur in ortho -position carbon and para -position carbon which have higher negative charge.C -H stretching vibration will move toward the short wavelength with -CH3 substituent.And C -H stretching vibration will move toward the long wavelength with -NH2、 -OH、-OCH3 .The regularity between benzene and its derivatives has been found ,thus providing theoretical guid-ance for experimental research .