A systematic examination of classical and multi-center bonding in heteroborane clusters

Literature Information

Publication Date 2017-12-18
DOI 10.1039/C7CP07422K
Impact Factor 3.676
Authors

Petr Melichar, Drahomír Hnyk, Jindřich Fanfrlík


View Original

Abstract

This paper presents a systematic study of multicenter and classical bonding on a broad series of experimentally known heteroboranes covering closo, nido, arachno and hypho types of cages with incorporated tetrel, pnictogen or chalcogen heterovertices up to the third-row elements. The nature of bonding is studied using a novel quantum-chemical tool, the intrinsic atomic/bond orbital (IAO/IBO) approach, which provides a direct connection between quantum chemistry and chemical concepts. We also discuss how the computed IBO properties are related to molecular observables such as interatomic distances, molecular electrostatic potential surfaces and dipole moments.

Related Literature

Diastereoselective construction of pyrrolo[2,1-a]isoquinoline-based bispirooxindoles through a three-component [3 + 2] cycloaddition

Jiaomei Guo, Yang Zhao, Dongmei Fang, Qilin Wang, Zhanwei Bu

2018-08-03 Paper

DOI: 10.1039/C8OB01493K

Correction: Development of oligonucleotide-based antagonists of Ebola virus protein 24 inhibiting its interaction with karyopherin alpha 1

Keisuke Tanaka, Yoichi Miyamoto, Takumi Okuda, Tatsuro Kasai, Kentaro Onodera, Masahiro Oka, Yoshihiro Yoneda

2018-10-04 Correction

DOI: 10.1039/C8OB90140F

Regioselective [3 + 2]-annulation of hydrazonyl chlorides with 1,3-dicarbonyl compounds for assembling of polysubstituted pyrazoles

Kun Liu, Xinye Shang, Yuyu Cheng, Xiaoyong Chang, Pengfei Li, Wenjun Li

2018-10-11 Communication

DOI: 10.1039/C8OB02352B

I2-Triggered N–O cleavage of ketoxime acetates for the synthesis of 3-(4-pyridyl)indoles

Qinghe Gao, Yakun Wang, Qianqian Wang, Yanping Zhu, Zhaomin Liu, Jixia Zhang

2018-11-01 Paper

DOI: 10.1039/C8OB02230E

Investigations into the biosynthesis of the antifungal strobilurins

Zafar Iqbal, Li-Chen Han, Anna M. Soares-Sello, Risa Nofiani, Gerald Thormann, Axel Zeeck, Russell J. Cox, Christine L. Willis, Thomas J. Simpson

2018-07-20 Paper

DOI: 10.1039/C8OB00608C

Front cover

Cover

DOI: 10.1039/C8OB90146E

Cesium carbonate-promoted synthesis of aryl methyl sulfides using S-methylisothiourea sulfate under transition-metal-free conditions

Caiyang Zhang, You Zhou, Jintao Huang, Canhui Tu, Xiaoai Zhou, Guodong Yin

2018-08-15 Paper

DOI: 10.1039/C8OB01758A

Dynamic Diels–Alder reactions of maleimide–furan amphiphiles and their fluorescence ON/OFF behaviours

Fen Li, Xiaohui Li, Xin Zhang

2018-10-02 Paper

DOI: 10.1039/C8OB01944D

Nazarov cyclisations initiated by DDQ-oxidised pentadienyl ether: a mechanistic investigation from the DFT perspective

Ali Gouranourimi, Antony Chipman, Rasool Babaahmadi, Angus Olding, Brian F. Yates, Alireza Ariafard

2018-11-08 Paper

DOI: 10.1039/C8OB02590H

Iodine-mediated regio- and stereoselective iodothiocyanation of alkynes in aqueous ethanol

Xianghua Zeng, Lu Chen

2018-09-27 Communication

DOI: 10.1039/C8OB02216J

You might also like

155412-88-71-(3-Aminophenyl)-3-...
Compound Q&A

How should waste containing 1-(D-Ribofuranosyl)-1,4-dihydro-3-pyridinecarboxamide (CAS: 19132-12-8) be handled?

Waste containing 1-(D-Ribofuranosyl)-1,4-dihydro-3-pyridinecarboxamide (CAS: 191...

19132-12-81-(D-Ribofuranosyl)-...
Compound Q&A

What regulatory guidelines apply to 2-Methyl-2-propanyl 3-bromo-3-(hydroxymethyl)-1-azetidinecarboxylate (CAS: 2007919-81-3)?

2-Methyl-2-propanyl 3-bromo-3-(hydroxymethyl)-1-azetidinecarboxylate (CAS: 20079...

2007919-81-32-Methyl-2-propanyl ...
Compound Q&A

What is N-(4-Chloro-2-pyridinyl)acetamide (CAS: 245056-66-0)?

N-(4-Chloro-2-pyridinyl)acetamide (CAS: 245056-66-0) is a chemical compound with...

245056-66-0N-(4-Chloro-2-pyridi...
Compound Q&A

What is 5-Chloro-2-hydroxybenzoic acid (CAS: 321-14-2)?

5-Chloro-2-hydroxybenzoic acid, also known as 5-chlorosalicylic acid, is an arom...

321-14-25-Chloro-2-hydroxybe...
Compound Q&A

What precautions should be taken when handling 1,1-Dichloro-1-fluoroethane (CAS: 1717-00-6)?

When handling 1,1-Dichloro-1-fluoroethane (CAS: 1717-00-6), it is important to u...

1717-00-61,1-Dichloro-1-fluor...
Compound Q&A

What are the physical and chemical properties of Fmoc-(2S,3R)-3-phenylpyrrolidine-2-carboxylic acid (CAS: 281655-32-1)?

Fmoc-(2S,3R)-3-phenylpyrrolidine-2-carboxylic acid is a white crystalline solid ...

281655-32-1Fmoc-(2S,3R)-3-pheny...
Compound Q&A

What are the main uses of 4-Amino-5-bromo-2-pyridinecarboxylic acid (CAS: 1363381-01-4)?

4-Amino-5-bromo-2-pyridinecarboxylic acid is primarily used as a precursor in th...

1363381-01-44-Amino-5-bromo-2-py...
1007881-98-2(S)-tert-butyl 2-((2...
Compound Q&A

What precautions should be taken when handling 8-bromo-2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one (CAS: 688363-73-7)?

When handling 8-bromo-2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one, use prop...

688363-73-78-bromo-2,2-dimethyl...

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.