Predicting the cation–π binding of substituted benzenes: energy decomposition calculations and the development of a cation–π substituent constant

RSC Advances ◽  
2014 ◽  
Vol 4 (107) ◽  
pp. 62061-62070 ◽  
Author(s):  
Selina Wireduaah ◽  
Trent M. Parker ◽  
Christina Bagwill ◽  
Charles C. Kirkpatrick ◽  
Michael Lewis
Keyword(s):  
Perturbation Theory ◽  
Computational Methods ◽  
Energy Decomposition ◽  
Substituent Constant ◽  
Substituted Benzenes

This work proposes a new substituent constant,Π+, to describe cation–π binding using computational methods at the MP2(full)/6-311++G** level of theory with Symmetry Adapted Perturbation Theory (SAPT) calculations on selected cation–π complexes.

Implementation of the interacting quantum atoms energy decomposition with the CASPT2 method

2021 ◽  
Author(s):  
Jesús Jara-Cortés ◽  
Edith Leal-Sánchez ◽  
Evelio Francisco ◽  
Jose A. Perez-Pimienta ◽  
Ángel Martín Pendás ◽  
...  
Keyword(s):  
Perturbation Theory ◽  
Real Space ◽  
Order Perturbation ◽  
Order Perturbation Theory ◽  
Energy Decomposition ◽  
Complete Active Space ◽  
Active Space ◽  
Decomposition Scheme ◽  
Interacting Quantum Atoms ◽  
Second Order Perturbation Theory

We present an implementation of the interacting quantum atoms energy decomposition scheme (IQA) with the complete active space second-order perturbation theory (CASPT2). This combination yields a real-space interpretation tool with...

Brillouin-Wigner Perturbation Theory as a Possible more Effective Alternative to Many-Body Rayleigh-Schrodinger Perturbation Theory and Coupled Cluster Theory

1995 ◽  
Vol 60 (9) ◽  
pp. 1419-1428 ◽  
Author(s):  
Petr Čársky ◽  
Vojtěch Hrouda ◽  
Vladimír Sychrovský ◽  
Ivan Hubač ◽  
Peter Babinec ◽  
...  
Keyword(s):  
Perturbation Theory ◽  
Computational Methods ◽  
Effective Alternative ◽  
Coupled Cluster ◽  
View Point ◽  
Many Body ◽  
Coupled Cluster Theory ◽  
Cluster Theory ◽  
Schrödinger Perturbation

Brillouin-Wigner perturbation theory is revisited using the Lippmann-Schwinger equation and applied to the H2O molecule. The results obtained are examined from the view-point of the development of practical computational methods.

Die Intensitäten der CH-Valenzschwingungen monosubstituierter Benzolderivate als Induktionseffekt von Dipolen

1966 ◽  
Vol 21 (8) ◽  
pp. 1300-1303 ◽  
Author(s):  
F. Matossi ◽  
E. D. Schmid
Keyword(s):  
Dipole Moment ◽  
Experimental Result ◽  
Type I ◽  
Substituent Constant ◽  
Substituted Benzenes

The relation between the intensities of CH frequencies and TAFT'S inductive substituent constant σI found recently for mono-substituted benzenes X —C6H5 can be accounted for by the interaction of a CX dipole moment μCX with the CH dipoles in ortho, meta, or para positions. The intensities are then given by equations of the type I=A μ2CX—Β μCX+C. Comparison with the experimental result I=ασI2 — b σI +c shows that σI can be interpreted as being a measure of the inducing dipole moment.

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