A quantum chemical study of substituent effects on CN bonds in aryl isocyanide molecules adsorbed on the Pt surface

Ben Wang; Min Gao; Kohei Uosaki; Tetsuya Taketsugu

doi:10.1039/d0cp00760a

A quantum chemical study of substituent effects on CN bonds in aryl isocyanide molecules adsorbed on the Pt surface

Physical Chemistry Chemical Physics ◽

10.1039/d0cp00760a ◽

2020 ◽

Vol 22 (21) ◽

pp. 12200-12208

Author(s):

Ben Wang ◽

Min Gao ◽

Kohei Uosaki ◽

Tetsuya Taketsugu

Keyword(s):

Bond Strength ◽

Chemical Bond ◽

Normal Mode ◽

Quantum Chemical ◽

Normal Mode Analysis ◽

Quantum Chemical Study ◽

Substituent Effects ◽

Chemical Study ◽

Mode Analysis

A periodicity implemented scheme of NBO theory and normal mode analysis has been employed to investigate the chemical bond strength tendency for aryl isocyanide molecules with different para-substituted groups adsorbed on the Pt(111) surface.

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Quantum chemical study of the electronic structure and nature of the chemical bond for crystal modifications of metastable titanium dicarbide

Theoretical and Experimental Chemistry ◽

10.1007/bf02511116 ◽

1999 ◽

Vol 35 (5) ◽

pp. 270-274 ◽

Cited By ~ 1

Author(s):

A. L. Ivanovskii ◽

A. A. Sofronov ◽

Yu. N. Makurin

Keyword(s):

Electronic Structure ◽

Chemical Bond ◽

Quantum Chemical ◽

Quantum Chemical Study ◽

Chemical Study ◽

Crystal Modifications

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Structural variation, π-charge transfer, and transmission of electronic substituent effects in (E)-β-substituted styrenes: a quantum chemical study

Structural Chemistry ◽

10.1007/s11224-013-0231-3 ◽

2013 ◽

Vol 24 (3) ◽

pp. 859-866 ◽

Cited By ~ 7

Author(s):

Anna Rita Campanelli

Keyword(s):

Charge Transfer ◽

Quantum Chemical ◽

Structural Variation ◽

Quantum Chemical Study ◽

Substituent Effects ◽

Chemical Study

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ChemInform Abstract: QUANTUM-CHEMICAL STUDY OF SUBSTITUENT EFFECTS IN META AND PARA SUBSTITUTED PHENYL ISOTHIOCYANATES IN A Π-ELECTRONIC APPROXIMATION

Chemischer Informationsdienst ◽

10.1002/chin.198031108 ◽

1980 ◽

Vol 11 (31) ◽

Author(s):

I. DANIHEL ◽

P. KRISTIAN ◽

J. KUTHAN ◽

M. MINCIKOVA

Keyword(s):

Quantum Chemical ◽

Quantum Chemical Study ◽

Substituent Effects ◽

Chemical Study

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Reactions of Heterocumulenes with Organometallic Reagents: XXV. Quantum Chemical Study of the Substituent Effects in Alkyl [(Buta-2,3-dienimidoyl)sulfanyl]acetates on Their Cyclization to Thiophene Derivatives

Russian Journal of Organic Chemistry ◽

10.1134/s1070428019030151 ◽

2019 ◽

Vol 55 (3) ◽

pp. 362-367

Author(s):

V. A. Shagun ◽

N. A. Nedolya

Keyword(s):

Quantum Chemical ◽

Quantum Chemical Study ◽

Substituent Effects ◽

Chemical Study ◽

Organometallic Reagents ◽

Thiophene Derivatives

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Substituent Effects on the Patterns of Intermolecular Interactions of 3-Alkyl and 3-Cycloalkyl Derivatives of Phenytoin: A Crystallographic and Quantum-Chemical Study

Crystal Growth & Design ◽

10.1021/acs.cgd.8b01776 ◽

2019 ◽

Vol 19 (4) ◽

pp. 2163-2174 ◽

Cited By ~ 1

Author(s):

Nemanja Trišović ◽

Lidija Radovanović ◽

Goran V. Janjić ◽

Stefan T. Jelić ◽

Jelena Rogan

Keyword(s):

Intermolecular Interactions ◽

Quantum Chemical ◽

Quantum Chemical Study ◽

Substituent Effects ◽

Chemical Study ◽

Derivatives Of

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Transmission of electronic substituent effects along polyenic chains: a quantum chemical study based on structural variation and π-charge distribution

Structural Chemistry ◽

10.1007/s11224-015-0628-2 ◽

2015 ◽

Vol 26 (5-6) ◽

pp. 1259-1271 ◽

Cited By ~ 5

Author(s):

Anna Rita Campanelli ◽

Aldo Domenicano

Keyword(s):

Charge Distribution ◽

Quantum Chemical ◽

Structural Variation ◽

Quantum Chemical Study ◽

Substituent Effects ◽

Chemical Study

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Structural variation, π-charge transfer, and transmission of electronic substituent effects through the carbon-carbon triple bond in β-substituted phenylacetylenes: a quantum chemical study, and a comparison with (E)-β-substituted styrenes

Structural Chemistry ◽

10.1007/s11224-018-1199-9 ◽

2018 ◽

Vol 30 (1) ◽

pp. 9-21 ◽

Cited By ~ 2

Author(s):

Anna Rita Campanelli ◽

Aldo Domenicano

Keyword(s):

Charge Transfer ◽

Quantum Chemical ◽

Triple Bond ◽

Structural Variation ◽

Quantum Chemical Study ◽

Substituent Effects ◽

Chemical Study

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Quantum Chemical Normal Mode Analysis for Interpretation of Vibrational Spectra of Biomolecules: State of the Art

Spectroscopy of Biological Molecules ◽

10.1007/978-94-011-0371-8_1 ◽

1995 ◽

pp. 3-6

Author(s):

Paul Tavan

Keyword(s):

Normal Mode ◽

Vibrational Spectra ◽

Quantum Chemical ◽

State Of The Art ◽

Normal Mode Analysis ◽

Mode Analysis

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Electronic Substituent Effects in Bicyclo[1.1.1]pentane and [n]Staffane Derivatives: A Quantum Chemical Study Based on Structural Variation

The Journal of Physical Chemistry A ◽

10.1021/jp909530u ◽

2010 ◽

Vol 114 (15) ◽

pp. 5162-5170 ◽

Cited By ~ 16

Author(s):

Anna Rita Campanelli ◽

Aldo Domenicano ◽

Giovanni Piacente ◽

Fabio Ramondo

Keyword(s):

Quantum Chemical ◽

Structural Variation ◽

Quantum Chemical Study ◽

Substituent Effects ◽

Chemical Study

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Structural variations and electronic substituent effects in phenylcubane derivatives: a quantum chemical study

Structural Chemistry ◽

10.1007/s11224-011-9750-y ◽

2011 ◽

Vol 22 (2) ◽

pp. 449-457 ◽

Cited By ~ 12

Author(s):

Anna Rita Campanelli ◽

Aldo Domenicano ◽

Fabio Ramondo

Keyword(s):

Quantum Chemical ◽

Quantum Chemical Study ◽

Substituent Effects ◽

Chemical Study ◽

Structural Variations

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