Closed-Shell vs. Diradical States of Bis(methylene)phosphorane. Is the Phosphirane-Bis(methylene)phosphorane Interconversion a Pericyclic Reaction? A Theoretical Study

1995 ◽  
Vol 60 (12) ◽  
pp. 3723-3730 ◽  
Author(s):  
Patrick Chaquin ◽  
Amel Gherbi
Keyword(s):  
Theoretical Study ◽  
Closed Shell ◽  
Pericyclic Reaction

THEORETICAL STUDY ON THE SECOND HYPERPOLARIZABILITY (γ) OF A HOMOGENEOUS MOLECULE IN THE BOND DISSOCIATION PROCESS: ENHANCEMENT OF γ IN THE INTERMEDIATE CORRELATION REGIME

2004 ◽  
Vol 13 (03n04) ◽  
pp. 411-416 ◽  
Author(s):  
MASAYOSHI NAKANO ◽  
SATORU YAMADA ◽  
RYOHEI KISHI ◽  
MASAHIRO TAKAHATA ◽  
TOMOSHIGE NITTA ◽  
...  
Keyword(s):  
Finite Field ◽  
Density Functional ◽  
Theoretical Study ◽  
Closed Shell ◽  
Open Shell ◽  
Neutral Systems ◽  
Dissociation Process ◽  
Second Hyperpolarizability ◽  
Bond Dissociation ◽  
Neutral Compounds

The variation in the longitudinal second hyperpolarizability (γ) in the bond-dissociation process of a homogeneous molecule ( H 2) is investigated by the finite-field (FF) approach using several ab initio molecular orbital (MO) and density functional (DF) methods. The most accurate methods (UCCSD or RCCSD) employed in this study show that the magnitude of γ value is remarkably enhanced in the intermediate dissociation region, which corresponds to the intermediate correlation regime. Such behavior suggests that the magnitudes of γ values for open-shell neutral compounds in the intermediate correlation regime are remarkably enhanced as compared to the usual closed-shell neutral systems.

Effects of the Au(I)-Au(I) closed-shell attraction on the electronic and phosphorescent properties in a series of coordination compounds: A theoretical study

2011 ◽  
Vol 111 (15) ◽  
pp. 4378-4388 ◽  
Author(s):  
Jesús Muñiz ◽  
Enrique Sansores ◽  
J. A. Reyes-nava ◽  
V.-H. Ramos-sanchez ◽  
Alfredo Olea
Keyword(s):  
Coordination Compounds ◽  
Theoretical Study ◽  
Closed Shell

scholarly journals Theoretical study of the closed-shell d10–d10 Au(I)–Cu(I) attraction in complexes in extended unsupported chains

2011 ◽  
Vol 965 (1) ◽  
pp. 163-167 ◽  
Author(s):  
María Rodríguez-Castillo ◽  
Miguel Monge ◽  
José M. López-de-Luzuriaga ◽  
M. Elena Olmos ◽  
Antonio Laguna ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Closed Shell

scholarly journals Theoretical study on the mechanism of the cycloaddition reaction between ketenimine and hydrogen cyanide

2016 ◽  
Vol 81 (2) ◽  
pp. 187-195 ◽  
Author(s):  
Wenxing He ◽  
Xiaojun Tan ◽  
Nana Wang ◽  
Hong Zhang
Keyword(s):  
Potential Energy Surfaces ◽  
Theoretical Study ◽  
Cycloaddition Reaction ◽  
Stationary Points ◽  
Interstellar Space ◽  
Transfer Processes ◽  
Energy Surfaces ◽  
Pericyclic Reaction ◽  
Reaction Processes ◽  
Imidazole Compounds

The cycloaddition reaction mechanism between interstellar molecules ketenimine and HCN has been investigated employing the second-order M?ller-Plesset perturbation theory (MP2) method in order to better understand the reactivity of nitrogenous cumulene ketenimine with carbon-nitrogen triple bond compound HCN. Geometry optimizations and vibrational analyses have been performed for the stationary points on the potential energy surfaces of the system. The calculated results show that it can be produced the five-membered cyclic carbene intermediates through pericyclic reaction processes between ketenimine and HCN. Through the following H-transfer processes, carbene intermediates can isomerize to the pyrazole and imidazole compounds, respectively. The present study is helpful to understand the formation of prebiotic species in interstellar space.

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