scholarly journals Quantum chemical topology and natural bond orbital analysis of M–O covalency in M(OC6H5)4 (M = Ti, Zr, Hf, Ce, Th, Pa, U, Np)

2020 ◽  
Vol 22 (29) ◽  
pp. 16804-16812 ◽  
Author(s):  
Victoria E. J. Berryman ◽  
Jacob J. Shephard ◽  
Tatsumi Ochiai ◽  
Amy N. Price ◽  
Polly L. Arnold ◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Natural Bond Orbital ◽  
Natural Bond Orbital Analysis ◽  
Exchange Correlation ◽  
Chemical Topology ◽  
Quantum Chemical Topology ◽  
Orbital Analysis

VXC(M,O): the exchange–correlation metric quantifies covalency between M and O atomic basins in M(OC6H5)4 (M = Ti, Zr, Hf, Ce, Th, Pa, U, Np).

A Nonempirical Quantum-Chemical Study and Natural Bond Orbital Analysis of C6H5XCY3Species (X = SO or SO2, Y = H or F)

2004 ◽  
Vol 15 (5) ◽  
pp. 527-538 ◽  
Author(s):  
V. M. Bzhezovsky ◽  
N. N. Ilchenko ◽  
E. G. Kapustin ◽  
M. B. Chura ◽  
L. M. Yagupolskii ◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Natural Bond Orbital ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Natural Bond Orbital Analysis ◽  
Orbital Analysis

Perspectives for quantum chemical topology in crystallography

2013 ◽  
Vol 87 (4) ◽  
pp. 048106 ◽  
Author(s):  
A Martín Pendás ◽  
E Francisco ◽  
A Costales
Keyword(s):  
Quantum Chemical ◽  
Chemical Topology ◽  
Quantum Chemical Topology

Introducing topology to assess the synchronicity of organic reactions. Dual reactivity of oximes with alkenes as a case study

2017 ◽  
Vol 4 (8) ◽  
pp. 1541-1554 ◽  
Author(s):  
Pedro Merino ◽  
Maria A. Chiacchio ◽  
Laura Legnani ◽  
Ignacio Delso ◽  
Tomas Tejero
Keyword(s):  
Quantum Chemical ◽  
Organic Reactions ◽  
Dual Reactivity ◽  
Chemical Topology ◽  
Quantum Chemical Topology

Quantum chemical topology analyses provide a new way of understanding the synchronicity of organic reactions.

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