典型文献
Accurate theoretical evaluation of strain energy of all-carboatomic ring(cyclo[2n]carbon),boron nitride ring,and cyclic polyacetylene
文献摘要：
Cyclocarbon fully consists of sp-hybridized carbon atoms,which shows quite unusual electronic and geometric struc-tures compared to common molecules.In this work,we systematically studied strain energy(SE)of cyclocarbons of differ-ent sizes using regression analysis method based on electronic energies evaluated at the very accurate DLPNO-CCSD(T)/cc-pVTZ theoretical level.In addition,ring strain of two systems closely related to cyclocarbon,boron nitride(BN)ring,and cyclic polyacetylene(c-PA),is also explored.Very ideal relationships between SE and number of repeat units(n)are built for cyclo[2n]carbon,BnNn,and[2n]c-PA as SE=555.0 n-1,145.1.n-1,and 629.8·n-1 kcal·mol-1,respectively,and the underlying reasons of the difference and similarity in their SEs are discussed from electronic structure perspective.In addition,force constant of harmonic potential of C-C-C angles in cyclocarbon is derived based on SE values,the result is found to be 56.23 kcal·mol-1·rad-2.The possibility of constructing homodesmotic reactions to calculate SEs of cy-clocarbons is also explored in this work,although this method is far less rigorous than the regression analysis method,its result is qualitatively correct and has the advantage of much lower computational cost.In addition,comparisons show thatωB97XD/def2-TZVP is a good inexpensive alternative to the DLPNO-CCSD(T)/cc-pVTZ for evaluating energies used in deriving SE,while the popular and very cheap B3LYP/6-31G(d)level should be used with caution for systems with global electron conjugation such as c-PA.
文献关键词：
中图分类号：
作者姓名：
Tian Lu;Zeyu Liu;Qinxue Chen
作者机构：
Beijing Kein Research Center for Natural Sciences,Beijing 100024,China;School of Environmental and Chemical Engineering,Jiangsu University of Science and Technology,Zhenjiang 212100,China
文献出处：
引用格式：
[1]Tian Lu;Zeyu Liu;Qinxue Chen-.Accurate theoretical evaluation of strain energy of all-carboatomic ring(cyclo[2n]carbon),boron nitride ring,and cyclic polyacetylene)[J].中国物理B（英文版）,2022(12):186-192
A类：
carboatomic,Cyclocarbon,cyclocarbons,cyclocarbon,BnNn,homodesmotic,clocarbons
B类：
Accurate,theoretical,evaluation,strain,energy,ring,2n,boron,nitride,cyclic,polyacetylene,fully,consists,hybridized,atoms,which,shows,quite,unusual,electronic,geometric,tures,compared,common,molecules,In,this,work,systematically,studied,sizes,using,regression,analysis,method,energies,evaluated,very,accurate,DLPNO,CCSD,pVTZ,level,addition,two,systems,closely,related,BN,PA,also,explored,Very,ideal,relationships,between,number,repeat,units,built,kcal,respectively,underlying,reasons,difference,similarity,their,SEs,discussed,from,structure,perspective,force,constant,harmonic,potential,angles,derived,values,result,found,rad,possibility,constructing,reactions,calculate,although,far,less,rigorous,than,qualitatively,correct,has,advantage,much,lower,computational,cost,comparisons,that,B97XD,def2,TZVP,good,inexpensive,alternative,evaluating,used,deriving,while,popular,cheap,B3LYP,31G,should,caution,global,conjugation,such
AB值：
0.523074
相似文献
机标中图分类号，由域田数据科技根据网络公开资料自动分析生成，仅供学习研究参考。
