Synthesis, characterization and quantum chemical ab initio calculations of new dimeric aminocyclodiphosph(V)azane and its Co(II), Ni(II) and Cu(II) complexes

2012 ◽  
Vol 95 ◽  
pp. 414-422 ◽  
Author(s):  
Abdel-Nasser M.A. Alaghaz ◽  
Abdullah G. Al-Sehemi ◽  
Tarek M. EL-Gogary
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Quantum Chemical

scholarly journals Geometric and Energetic Data from Ab Initio Calculations of Haloethene, Haloimine, Halomethylphosphine, Haloiminophosphine, Halodiazene, Halodiphosphene and Halocyclopropane

2019 ◽  
Author(s):  
Kridtin Chinsukserm ◽  
Wanutcha Lorpaiboon ◽  
Peerayar Teeraniramitr ◽  
Taweetham Limpanuparb
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Quantum Chemical ◽  
Theoretical Data ◽  
Geometric Optimization ◽  
Basis Set ◽  
Halogenated Compounds ◽  
Wolfram Mathematica

<p>This article presents theoretical data on geometric and energetic features of halogenated compounds of cyclopropane (∆) and ethene (C=C), imine (C=N), methylphosphine (C=P), iminophosphine (N=P), diazene (N=N) and diphosphene (P=P). The data were obtained from <i>ab initio</i> geometric optimization and frequency calculations at HF, B3LYP, MP2 and CCSD levels of theory on 6-311++G(d,p) basis set. Input structures were generated by shell scripts and run by Q-Chem quantum chemical package. The output files were processed to extract geometric and energetic information by Wolfram Mathematica.</p>

Excitons in poly(para phenylene vinylene): a quantum-chemical perspective based on high-level ab initio calculations

2016 ◽  
Vol 18 (4) ◽  
pp. 2548-2563 ◽  
Author(s):  
Stefanie A. Mewes ◽  
Jan-Michael Mewes ◽  
Andreas Dreuw ◽  
Felix Plasser
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Quantum Chemical ◽  
Phenylene Vinylene ◽  
High Level ◽  
Quantum Chemical Computations

Exciton analyses of high-level quantum-chemical computations for poly(paraphenylene vinylene) reveal the nature of the excitonic bands in PPV oligomers.

Cyclopropylcyclopropylidenemethyl Cation: A Unique Stabilized Vinyl Cation Characterized by NMR Spectroscopy and Quantum Chemical ab Initio Calculations

1994 ◽  
Vol 116 (14) ◽  
pp. 6384-6387 ◽  
Author(s):  
Hans-Ullrich Siehl ◽  
Thomas Mueller ◽  
Juergen Gauss ◽  
P. Buzek ◽  
Paul v. R. Schleyer
Keyword(s):  
Nmr Spectroscopy ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Quantum Chemical ◽  
Vinyl Cation

HEATS OF FORMATION FOR BORON COMPOUNDS BASED ON QUANTUM CHEMICAL CALCULATIONS

2010 ◽  
Vol 09 (06) ◽  
pp. 1009-1019
Author(s):  
JIAHENG ZHANG ◽  
SHIQIAN WEI ◽  
CHAOZHU MAO ◽  
LIANG CHEN ◽  
HAIXIANG GAO ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Quantum Chemical Calculations ◽  
Excellent Agreement ◽  
Quantum Chemical ◽  
Good Accuracy ◽  
Heats Of Formation ◽  
Boron Compounds ◽  
Light Atoms ◽  
Cl Atoms

We have calculated the heats of formation at 298.15 K of series of boron compounds including H , N , O , F , Cl atoms using the atomization enthalpies analysis based on eleven quantum chemical calculations. The majority of calculated values are in excellent agreement with available experiment values and Gaussian-n methods perform more accurate evaluations than other approaches. As with the existing literature, the following calculations of the heats of formation of borides containing light atoms are recommended as accurate values: ΔfHG2,298 (BH) = 442.731 kJ·mol-1, ΔfHG2,298 (BF3) = -1135.749 kJ·mol-1, the deviations are respectively 0.031 kJ·mol-1 and 0.251 kJ·mol-1. Furthermore, ab initio calculations of heats of formation of chlorinated boron compounds also show good accuracy and comparisons with previous thermodynamics data are made.

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