The Structure of Two 1-(Nitrophenyl)-Δ2-pyrazolines: a Crystallographic and Theoretical Study

2004 ◽  
Vol 57 (11) ◽  
pp. 1103 ◽  
Author(s):  
Glenn P. A. Yap ◽  
Ibon Alkorta ◽  
Nadine Jagerovic ◽  
José Elguero
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Gas Phase ◽  
Density Functional ◽  
Theoretical Study ◽  
Chemical Shifts ◽  
Molecular Structures ◽  
Steric Effects ◽  
Functional Theory ◽  
Crystal And Molecular Structures

The crystal and molecular structures of two nitrophenylpyrazolines have been determined. The geometries have been used as starting geometries for density functional theory (DFT) calculations. The differences in conformation between both molecules and between the solid state and gas phase are explained in terms of steric effects. An attractive intramolecular N···N interaction between the nitro group and the pyrazoline N2 nitrogens has been found. Absolute shieldings have been calculated (GIAO) and compared with experimental 1H and 13C chemical shifts.

Theoretical analysis of ammoniaborane and alkylammoniaborane at the solid state

2017 ◽  
Author(s):  
Mariano Méndez Chávez
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Theoretical Analysis ◽  
Gas Phase ◽  
Density Functional ◽  
Structural Parameters ◽  
Ammonia Borane ◽  
Functional Theory ◽  
The Density Functional Theory

This work deals with a benchmark for the calculation of the structural parameters of ammonia-borane and alkylammonia-borane at the solid state, using hybrid and GGA functionals in the framework of the Density Functional Theory as well as the use of Grimme's empirical dispersion. A comparison for some dimers of the aforementioned species, calculated at the gas-phase at the level MP2/aug-cc-pVTZ is discussed.

Theoretical analysis of ammoniaborane and alkylammoniaborane at the solid state

2017 ◽  
Author(s):  
Mariano Mendez Chavez
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Theoretical Analysis ◽  
Gas Phase ◽  
Density Functional ◽  
Structural Parameters ◽  
Ammonia Borane ◽  
Functional Theory ◽  
The Density Functional Theory

This work deals with a benchmark for the calculation of the structural parameters of ammonia-borane and alkylammonia-borane at the solid state, using hybrid and GGA functionals in the framework of the Density Functional Theory as well as the use of Grimme's empirical dispersion. A comparison for some dimers of the aforementioned species, calculated at the gas-phase at the level MP2/aug-cc-pVTZ is discussed.

cis-[(η5-C5H5)Fe(η1-CO)(μ-CO)]2, the poor relative between cis and trans tautomers. A theoretical study of the gas-phase Fe L3-edge and C and O K-edge XAS of trans-/cis-[(η5-C5H5)Fe(η1-CO)(μ-CO)]2.

2021 ◽  
Author(s):  
Silvia Carlotto ◽  
Girolamo Casella ◽  
Mauro Sambi ◽  
Maurizio Casarin
Keyword(s):  
Density Functional Theory ◽  
Gas Phase ◽  
Relative Stability ◽  
Density Functional ◽  
Theoretical Study ◽  
Dielectric Constants ◽  
Functional Theory ◽  
The Poor ◽  
The Density Functional Theory ◽  
Cis And Trans

The relative stability of trans-[(η5-C5H5)Fe(η1-CO)(μ-CO)]2 (trans-I) and cis-I tautomers in vacuum and in solvents with different dielectric constants (ε) has been investigated by exploiting the density functional theory (DFT). Theoretical...

Sign in / Sign up

Export Citation Format

Share Document