DFT study of adiabatic singlet-triplet energy gaps in Ni(II)-based macrocyclic-ligand supramolecular complexes

2020 ◽  
Author(s):  
Alex-Adrian Farcas ◽  
Attila Bende
Keyword(s):  
Macrocyclic Ligand ◽  
Dft Study ◽  
Supramolecular Complexes ◽  
Triplet Energy ◽  
Energy Gaps

Arene Hapticity in (C6H6)Cr(CO)n(n= 1−5) Complexes:  A DFT Study of Singlet and Triplet Energy Surfaces

2004 ◽  
Vol 23 (10) ◽  
pp. 2315-2325 ◽  
Author(s):  
Revital Cohen ◽  
Eric Weitz ◽  
Jan M. L. Martin ◽  
Mark A. Ratner
Keyword(s):  
Dft Study ◽  
Triplet Energy ◽  
Energy Surfaces

Quantum chemical DFT study of the interaction between molecular oxygen and FeN4 complexes, and effect of the macrocyclic ligand

2014 ◽  
Vol 20 (3) ◽  
Author(s):  
Adilson Luís Pereira Silva ◽  
Luciano Farias de Almeida ◽  
Aldaléa Lopes Brandes Marques ◽  
Hawbertt Rocha Costa ◽  
Auro Atsushi Tanaka ◽  
...  
Keyword(s):  
Molecular Oxygen ◽  
Quantum Chemical ◽  
Macrocyclic Ligand ◽  
Dft Study

Singlet-Triplet Energy Gaps of Quinonoidal Dinitrenes

1996 ◽  
Vol 25 (2) ◽  
pp. 125-126 ◽  
Author(s):  
Shigeaki Nimura ◽  
Osamu Kikuchi ◽  
Tsuguyori Ohana ◽  
Akira Yabe ◽  
Masahiro Kaise
Keyword(s):  
Triplet Energy ◽  
Energy Gaps

Nitrogen analogues of Chichibabin's and Müller's hydrocarbons with small singlet–triplet energy gaps

2019 ◽  
Vol 55 (54) ◽  
pp. 7812-7815 ◽  
Author(s):  
Xiaoguang Hu ◽  
Hanjiao Chen ◽  
Lei Zhao ◽  
Maosheng Miao ◽  
Jiayue Han ◽  
...  
Keyword(s):  
Triplet Energy ◽  
Energy Gaps ◽  
Nitrogen Analogues

Nitrogen analogues of Chichibabin's and Müller's hydrocarbons exhibit small singlet–triplet energy gaps (ΔES–T from −1.05 to −1.27 kcal mol−1).

Metal binding selectivity of oxa-aza macrocyclic ligand: a DFT study of first- and second-row transition metal for four coordination systems

2012 ◽  
Vol 23 (5) ◽  
pp. 1539-1545 ◽  
Author(s):  
Francisco C. A. Lima ◽  
Rommel B. Viana ◽  
José W. M. Carneiro ◽  
Moacyr Comar ◽  
Albérico B. F. da Silva
Keyword(s):  
Transition Metal ◽  
Metal Binding ◽  
Macrocyclic Ligand ◽  
Dft Study ◽  
Binding Selectivity ◽  
Coordination Systems

Singlet-triplet energy gaps in chlorine-substituted methylenes and silylenes

1990 ◽  
Vol 94 (18) ◽  
pp. 6963-6969 ◽  
Author(s):  
Seung Koo. Shin ◽  
William A. Goddard ◽  
J. L. Beauchamp
Keyword(s):  
Triplet Energy ◽  
Energy Gaps
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