scholarly journals First steps towards a stable neon compound: observation and bonding analysis of [B12(CN)11Ne]−

2020 ◽  
Vol 56 (33) ◽  
pp. 4591-4594 ◽  
Author(s):  
Martin Mayer ◽  
Markus Rohdenburg ◽  
Valentin van Lessen ◽  
Marc C. Nierstenhöfer ◽  
Edoardo Aprà ◽  
...  
Keyword(s):  
Molecular Anion ◽  
Bonding Analysis

A neon containing molecular anion is observed and analyzed.

The B3LYP and BMK studies of CO adsorption on Pt(111): An insight through the chemical bonding analysis

2012 ◽  
Vol 530 ◽  
pp. 64-70 ◽  
Author(s):  
Yu-Wei Huang ◽  
Shyi-Long Lee
Keyword(s):  
Chemical Bonding ◽  
Co Adsorption ◽  
Bonding Analysis

Synthesis, structural characterization, and bonding analysis of two-coordinate copper(I) and silver(I) complexes of the pyrrole-based bis(phosphinimine): new metal-pyrrole ring π-interactions

2021 ◽  
Author(s):  
Ganesan Mani ◽  
Vikesh Kumar Jha ◽  
Sanghamitra Das ◽  
VASUDEVAN SUBRAMANIYAN ◽  
Tapas Guchhait ◽  
...  
Keyword(s):  
Structural Characterization ◽  
Pyrrole Ring ◽  
Bonding Analysis ◽  
Π Interactions ◽  
Excellent Yield

The reaction between 2,5-bis(diphenylphosphinomethyl)pyrrole and Me3SiN3 gave the new pyrrole-based bis(phosphinimine) L1H in an excellent yield. L1H reacts with [CuCl(COD)]2, AgBF4, or AgOTf to give the corresponding two-coordinate mononuclear ionic...

Iodide Adsorption on Transition-Metal-Doped SiC Monolayers: A Density Functional Theory Based Bonding Analysis

2021 ◽  
Author(s):  
Abdul Majid ◽  
Saff-e-Awal Akhtar ◽  
Qurat-ul-Ain Sandhu ◽  
Muhammad Isa Khan
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Density Functional ◽  
Functional Theory ◽  
Bonding Analysis ◽  
Metal Doped

scholarly journals Direct estimate of the internal π-donation to the carbene centre within N-heterocyclic carbenes and related molecules

2015 ◽  
Vol 11 ◽  
pp. 2727-2736 ◽  
Author(s):  
Diego M Andrada ◽  
Nicole Holzmann ◽  
Thomas Hamadi ◽  
Gernot Frenking
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Decomposition Analysis ◽  
Heterocyclic Carbenes ◽  
Energy Decomposition Analysis ◽  
Energy Decomposition ◽  
Direct Estimate ◽  
Functional Theory ◽  
Bonding Analysis

Fifteen cyclic and acylic carbenes have been calculated with density functional theory at the BP86/def2-TZVPP level. The strength of the internal X→p(π) π-donation of heteroatoms and carbon which are bonded to the C(II) atom is estimated with the help of NBO calculations and with an energy decomposition analysis. The investigated molecules include N-heterocyclic carbenes (NHCs), the cyclic alkyl(amino)carbene (cAAC), mesoionic carbenes and ylide-stabilized carbenes. The bonding analysis suggests that the carbene centre in cAAC and in diamidocarbene have the weakest X→p(π) π-donation while mesoionic carbenes possess the strongest π-donation.

Structures of C2S4- molecular anion: Photoelectron spectroscopy and theoretical calculations

2008 ◽  
Vol 457 (1-3) ◽  
pp. 31-35 ◽  
Author(s):  
Yasushi Matsuyama ◽  
Takashi Nagata
Keyword(s):  
Photoelectron Spectroscopy ◽  
Theoretical Calculations ◽  
Molecular Anion ◽  
Anion Photoelectron Spectroscopy

Chemical Bonding Analysis of HCl Pretreatment on the Omnidirectional Silicon Solar Cells with Microspherical Texture/ITO Stacks

2011 ◽  
Vol 158 (5) ◽  
pp. B481
Author(s):  
Chun-Heng Chen ◽  
Pi-Chun Juan ◽  
Huey-Liang Hwang
Keyword(s):  
Solar Cells ◽  
Chemical Bonding ◽  
Silicon Solar Cells ◽  
Bonding Analysis

Bonding Analysis of N-Heterocyclic Carbene Tautomers and Phosphine Ligands in Transition-Metal Complexes: A Theoretical Study

2007 ◽  
Vol 2 (12) ◽  
pp. 1555-1567 ◽  
Author(s):  
Ralf Tonner ◽  
Greta Heydenrych ◽  
Gernot Frenking
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Theoretical Study ◽  
Phosphine Ligands ◽  
Bonding Analysis

ChemInform Abstract: Molecular Anion Binding and Substrate Photooxidation in Visible Light by 2,7-Diazapyrenium Cations.

ChemInform ◽  
1987 ◽  
Vol 18 (20) ◽  
Author(s):  
A. J. BLACKER ◽  
J. JAZWINSKI ◽  
J.-M. LEHN
Keyword(s):  
Visible Light ◽  
Anion Binding ◽  
Molecular Anion

Molecular Structures, Bond Energies, and Bonding Analysis of Group 11 Cyanides TM(CN) and Isocyanides TM(NC) (TM = Cu, Ag, Au)†

2003 ◽  
Vol 42 (16) ◽  
pp. 4977-4984 ◽  
Author(s):  
Oliver Dietz ◽  
Víctor M. Rayón ◽  
Gernot Frenking
Keyword(s):  
Molecular Structures ◽  
Bond Energies ◽  
Bonding Analysis
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