Mbius环并苯的分子对称性

一般来说,点群理论认为Mbius带环分子最高的对称性只能是C2.本文讨论了由18个苯环组成的环并苯的异构体分子,包括柱面的Hückel型分子（HC-[18]）和扭转180°的Mbius带环分子（MC-[18]）.结果表明除了点对称性外,Mbius带环分子还存在一种可称为环面螺旋旋转（TSR）变换的对称性,为此还引用了环面正交曲线坐标系.此外,还讨论了这些分子关于TSR对称性匹配的原子集和原子轨道（AO）集.根据TSR对称性的循环群特征,可以建立此类群的不可约表示及有关特征标.这类分子的分子轨道（MO）关于TSR群的不可约表示是纯的,然而所含的相应的原子轨道对称性匹配的线性组合（SALC-...

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Published inWuli huaxue xuebao Vol. 27; no. 5; pp. 1000 - 1004
Main Author 邢生凯 李云 赵学庄 蔡遵生 尚贞锋 王贵昌
Format Journal Article
LanguageChinese
Published 南开大学化学学院,天津,300071 2011
Subjects
Mbius环并苯
分子对称性
环并苯
环面正交曲线坐标系
环面群
环面螺旋旋转变换
分子对称性
Molecular symmetry
Torus screw rotation transformation
Mobius cyclacene
环面群
环面螺旋旋转变换
环并苯
环面正交曲线坐标系
Cyclacene
Torus group
M(o)bius环并苯
Torus orthogonal curvilinear coordinates
Online AccessGet full text
ISSN1000-6818

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Abstract 一般来说,点群理论认为Mbius带环分子最高的对称性只能是C2.本文讨论了由18个苯环组成的环并苯的异构体分子,包括柱面的Hückel型分子（HC-[18]）和扭转180°的Mbius带环分子（MC-[18]）.结果表明除了点对称性外,Mbius带环分子还存在一种可称为环面螺旋旋转（TSR）变换的对称性,为此还引用了环面正交曲线坐标系.此外,还讨论了这些分子关于TSR对称性匹配的原子集和原子轨道（AO）集.根据TSR对称性的循环群特征,可以建立此类群的不可约表示及有关特征标.这类分子的分子轨道（MO）关于TSR群的不可约表示是纯的,然而所含的相应的原子轨道对称性匹配的线性组合（SALC-AO）成分可以是多种的.
AbstractList O641; 一般来说,点群理论认为M(o)bius带环分子最高的对称性只能是C2.本文讨论了由18个苯环组成的环并苯的异构体分子,包括柱面的Hückel型分子(HC-[18])和扭转180°的M(o)bius带环分子(MC-[18]).结果表明除了点对称性外,M(o)bius带环分子还存在一种可称为环面螺旋旋转(TSR)变换的对称性,为此还引用了环面正交曲线坐标系.此外,还讨论了这些分子关于TSR对称性匹配的原子集和原子轨道(AO)集.根据TSR对称性的循环群特征,可以建立此类群的不可约表示及有关特征标.这类分子的分子轨道(MO)关于TSR群的不可约表示是纯的,然而所含的相应的原子轨道对称性匹配的线性组合(SALC-AO)成分可以是多种的.
一般来说,点群理论认为Mbius带环分子最高的对称性只能是C2.本文讨论了由18个苯环组成的环并苯的异构体分子,包括柱面的Hückel型分子（HC-[18]）和扭转180°的Mbius带环分子（MC-[18]）.结果表明除了点对称性外,Mbius带环分子还存在一种可称为环面螺旋旋转（TSR）变换的对称性,为此还引用了环面正交曲线坐标系.此外,还讨论了这些分子关于TSR对称性匹配的原子集和原子轨道（AO）集.根据TSR对称性的循环群特征,可以建立此类群的不可约表示及有关特征标.这类分子的分子轨道（MO）关于TSR群的不可约表示是纯的,然而所含的相应的原子轨道对称性匹配的线性组合（SALC-AO）成分可以是多种的.
Abstract_FL Generally speaking, the highest symmetry of a Mobius cyclacene molecule is C2 group based on the point group theory. We here investigated two isomers of cyclacene that were composed of 18 benzene units, i.e., a hoop-like Huckel [18]-cyclacene (HC-[18]) and a Mobius strip-like Mobius [18]-cyclacene (MC-[18]). We found that in addition to being described by C2 point group transformation, the molecular symmetry of Mobius cyclacene may also be characterized by the so-called torus screw rotation (TSR) symmetrical transformation, which is a symmetry operation of the torus group introduced here. The torus orthogonal curvilinear coordinates were also introduced to express the TSR transformation. Furthermore, both the symmetry adapted atom set and the atomic orbital set that refers to the TSR transformation are discussed. Because the TSR symmetry has cyclic group characteristics, we can establish the irreducible representations and related characteristics for this cyclic group. In addition, for these cyclacenes the irreducible representation of their molecular orbitals (MOs) may be pure while their corresponding symmetry adaptive linear combination of atomic orbital (SALC-AO) components can be numerous.
Author 邢生凯 李云 赵学庄 蔡遵生 尚贞锋 王贵昌
AuthorAffiliation 南开大学化学学院,天津300071
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Author_FL XING Sheng-Kai
LI Yun
WANG Gui-Chang
ZHAO Xue-Zhuang
CAI Zun-Sheng
SHANG Zhen-Feng
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DocumentTitleAlternate Molecular Symmetry of Mbius Cyclacenes
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Issue 5
Keywords 分子对称性
Molecular symmetry
Torus screw rotation transformation
Mobius cyclacene
环面群
环面螺旋旋转变换
环并苯
环面正交曲线坐标系
Cyclacene
Torus group
M(o)bius环并苯
Torus orthogonal curvilinear coordinates
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Notes 11-1892/06
O641
Molecular symmetry
Torus screw rotation transformation
Cyclacene
Torus group
Mbius cyclacene
Mbius cyclacene; Molecular symmetry; Cyclacene; Torus screw rotation transformation; Torus orthogonal curvilinear coordinates; Torus group
Torus orthogonal curvilinear coordinates
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SubjectTerms Mbius环并苯
分子对称性
环并苯
环面正交曲线坐标系
环面群
环面螺旋旋转变换
Title Mbius环并苯的分子对称性
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