Quantifying the symmetry content of the electronic structure of molecules: molecular orbitals and the wave function

Literature Information

Publication Date 2010-10-26
DOI 10.1039/C0CP01326A
Impact Factor 3.676
Authors

David Casanova


View Original

Abstract

A scheme to quantify the symmetry content of the electronic wave function and molecular orbitals for arbitrary molecules is developed within the formalism of Continuous Symmetry Measures (CSMs). After defining the symmetry operation expectation values (SOEVs) as the key quantity to gauge the symmetry content of molecular wavefunctions, we present the working equations to be implemented in order to carry out real calculations using standard quantum chemistry software. The potentialities of a symmetry analysis using this new method are shown by means of some illustrative examples such as the changes induced in the molecular orbitals of a diatomic molecule by an electronegativity perturbation, the breaking of orbital symmetry along the dissociation path of the H2 molecule, the changes in the molecular orbitals upon a geometrical distortion of the benzene molecule, and the inversion symmetry content in the different spin states of the [Fe(CH3)4]2− complex.

Related Literature

Fluorine-free ionic liquid electrolytes for sustainable neodymium recovery using an electrochemical approach

Kalani Periyapperuma, Jennifer M. Pringle, Laura Sanchez-Cupido, Maria Forsyth, Cristina Pozo-Gonzalo

2021-04-21 Paper

DOI: 10.1039/D1GC00361E

Effects of substrate temperature on the crystallization process and properties of mixed-ion perovskite layers

Chen Zhao, Deng Li, Heng Guo, Feiyi Liao, Wei Cao, Xiaobin Niu, Yiying Zhao

2019-01-08 Paper

DOI: 10.1039/C8TA10170A

Metal–Organic Frameworks (MOFs)

Susumu Kitagawa

2014-07-10 Editorial

DOI: 10.1039/C4CS90059F

Electron distribution tuning of fluorine-doped carbon for ammonia electrosynthesis

Di Yuan, Zengxi Wei, Peng Han, Chao Yang, Linsong Huang, Zhengxiang Gu, Yu Ding, Jianmin Ma, Gengfeng Zheng

2019-06-25 Paper

DOI: 10.1039/C9TA04141A

Selective gelation of N-(4-pyridyl)nicotinamide by copper(ii) salts

Dipankar Ghosh, Ieva Lebedytė, Dmitry S. Yufit, Krishna K. Damodaran, Jonathan W. Steed

2015-08-18 Paper

DOI: 10.1039/C5CE00901D

A hierarchical carbon nitride tube with oxygen doping and carbon defects promotes solar-to-hydrogen conversion

Wu Wang, Qianwen Chen, Yayun Pu, Weiman Zhuang

2020-01-03 Paper

DOI: 10.1039/C9TA13012H

“Protrusions” or “holes” in graphene: which is the better choice for sodium ion storage?‡

Yijun Yang, Dai-Ming Tang, Chao Zhang, Yihui Zhang, Qifeng Liang, Shimou Chen, Qunhong Weng, Min Zhou, Yanming Xue, Jiangwei Liu, Jinghua Wu, Qiu Hong Cui, Chao Lian, Guolin Hou, Fangli Yuan, Xi Wang

2017-03-15 Paper

DOI: 10.1039/C7EE00329C

Gated molecular baskets

Keith Hermann, Yian Ruan, Alex M. Hardin, Christopher M. Hadad, Jovica D. Badjić

2014-06-13 Review Article

DOI: 10.1039/C4CS00140K

Self-produced bubble-template synthesis of La2O3:Yb/Er@Au hollow spheres with markedly enhanced luminescence and release properties

Ruichan Lv, Guixin Yang, Yunlu Dai, Shili Gai, Fei He, Piaoping Yang

2014-07-07 Paper

DOI: 10.1039/C4CE01063A

A redox stable Pd-doped perovskite for SOFC applications

Andrea Marcucci, Francesca Zurlo, Isabella Natali Sora, Stefano Casciardi, Silvia Licoccia, Elisabetta Di Bartolomeo

2019-02-04 Paper

DOI: 10.1039/C8TA10645B

You might also like

Compound Q&A

What are the main uses of (5-Sulfamoyl-3-pyridinyl)boronic acid (CAS: 951233-61-7)?

(5-Sulfamoyl-3-pyridinyl)boronic acid is primarily used in chemical synthesis, p...

951233-61-7(5-Sulfamoyl-3-pyrid...
Compound Q&A

How is Benzyl 2-methyl-2-(methylsulfonyl)-4-pentenoate (CAS: 1942858-50-5) typically synthesized?

Benzyl 2-methyl-2-(methylsulfonyl)-4-pentenoate is typically synthesized via est...

1942858-50-5Benzyl 2-methyl-2-(m...
Compound Q&A

What precautions should be taken when handling 8-Fluoroquinolin-6-ol (CAS: 209353-22-0)?

When handling 8-Fluoroquinolin-6-ol (CAS: 209353-22-0), it is important to use p...

209353-22-08-Fluoroquinolin-6-o...
Compound Q&A

What are the physical and chemical properties of 1,3-Dibromo-5-(2-methyl-2-propanyl)benzene (CAS: 129316-09-2)?

1,3-Dibromo-5-(2-methyl-2-propanyl)benzene (CAS: 129316-09-2) is a crystalline c...

129316-09-21,3-Dibromo-5-(2-met...
Compound Q&A

What industries use Ethyl 7-chloro-4-oxo-1-(1,3-thiazol-2-yl)-1,4-dihydro-1,8-naphthyridine-3-carboxylate (CAS: 174726-87-5)?

Ethyl 7-chloro-4-oxo-1-(1,3-thiazol-2-yl)-1,4-dihydro-1,8-naphthyridine-3-carbox...

174726-87-5Ethyl 7-chloro-4-oxo...
Compound Q&A

What precautions should be taken when handling Delta-7-Avenasterol (CAS: 23290-26-8)?

When handling Delta-7-Avenasterol (CAS: 23290-26-8), it is important to wear app...

23290-26-8Delta-7-Avenasterol
872992-20-6N-({(5R)-3-[3-Fluoro...
Compound Q&A

What precautions should be taken when handling 2-Methyl-2-proanyl 4-[(2-aminophenyl)amino]-1-piperidinecarboxylate (CAS: 79099-00-6)?

When handling 2-Methyl-2-proanyl 4-[(2-aminophenyl)amino]-1-piperidinecarboxylat...

79099-00-62-Methyl-2-propanyl ...
Compound Q&A

What is N-Methyl-4-chlorobenzylamine hydrochloride (CAS: 65542-24-7)?

N-Methyl-4-chlorobenzylamine hydrochloride (CAS: 65542-24-7) is a organic compou...

65542-24-7N-Methyl-4-chloroben...
Compound Q&A

Is [2-(Dodecyloxy)ethoxy]acetic acid (CAS: 27306-90-7) safe?

[2-(Dodecyloxy)ethoxy]acetic acid (CAS: 27306-90-7) is generally considered safe...

27306-90-7[2-(Dodecyloxy)ethox...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.