Geometric and Electronic Structures for MnS2–/0 Clusters by Interpreting the Anion Photoelectron Spectrum with Quantum Chemical Calculations

2015 ◽  
Vol 119 (22) ◽  
pp. 5626-5633 ◽  
Author(s):  
Van Tan Tran ◽  
Quoc Tri Tran ◽  
Marc F. A. Hendrickx
Keyword(s):  
Quantum Chemical Calculations ◽  
Electronic Structures ◽  
Quantum Chemical ◽  
Photoelectron Spectrum

Tight-Binding Quantum Chemical Calculations of Electronic Structures of Indium Tin Oxide

2005 ◽  
Vol 44 (4B) ◽  
pp. 2806-2809 ◽  
Author(s):  
Chen Lv ◽  
Xiaojing Wang ◽  
Agalya Govindasamy ◽  
Hideyuki Tsuboi ◽  
Michihisa Koyama ◽  
...  
Keyword(s):  
Quantum Chemical Calculations ◽  
Tin Oxide ◽  
Indium Tin Oxide ◽  
Electronic Structures ◽  
Quantum Chemical ◽  
Tight Binding

scholarly journals Computational Study of Electronic Influence of Guanidine Substitution on Diels-Alder Reactions of Heterocyclic Dienes

2019 ◽  
Vol 92 (2) ◽  
pp. 279-286
Author(s):  
Ivana Antol ◽  
Luka Barešić ◽  
Zoran Glasovac ◽  
Davor Margetić
Keyword(s):  
Transition State ◽  
Quantum Chemical Calculations ◽  
Electronic Structures ◽  
Quantum Chemical ◽  
Computational Study ◽  
Cycloaddition Reaction ◽  
Diels Alder ◽  
Reaction Barriers ◽  
Reactivity Order

Quantum-chemical calculations of cycloaddition properties of cyclic heterodienes substituted with guanidine functionality were carried out. Molecular and electronic structures of series of dienes (pyrrole, furan, thiophene, isoindole and 1,3-butadiene) were calculated and reactivity order established on the basis of FMO theory. Transition state calculations of model [4+2] cycloaddition reaction with acetylene indicate that guanidine substitution influences reaction barriers in moderate extent (up to ~4 kcal mol–1). The substitution position plays an important role on the sign and magnitude of the effect and protonation of nitrogen possessing substituents increases reactivity of dienes.

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