ChemInform Abstract: THE STABILITY OF ALKYL ANIONS. A MOLECULAR ORBITAL THEORETICAL STUDY

1978 ◽  
Vol 9 (33) ◽  
Author(s):  
H. KOLLMAR
Keyword(s):  
Molecular Orbital ◽  
Theoretical Study ◽  
The Stability

The Effects of Interactions of Dicarboxylic Acids on the Stability of the Caffeine Molecule: A Theoretical Study

2014 ◽  
Vol 87 (10) ◽  
pp. 1116-1123 ◽  
Author(s):  
Abolfazl Azizi ◽  
Ali Ebrahimi ◽  
Mostafa Habibi-Khorassani ◽  
Shiva Rezazadeh ◽  
Roya Behazin
Keyword(s):  
Theoretical Study ◽  
Dicarboxylic Acids ◽  
The Stability

Theoretical Study on the Stability and Aromaticity of Metallasilapentalynes

2014 ◽  
Vol 33 (7) ◽  
pp. 1845-1850 ◽  
Author(s):  
Xuerui Wang ◽  
Congqing Zhu ◽  
Haiping Xia ◽  
Jun Zhu
Keyword(s):  
Theoretical Study ◽  
The Stability

Study of the Stability and Chemical Reactivity of a Series of Tetrazole Pyrimidine Hybrids by the Density Functional Theory Method (DFT)

2021 ◽  
Vol 37 (4) ◽  
pp. 805-812
Author(s):  
Ahissandonatien Ehouman ◽  
Adjoumanirodrigue Kouakou ◽  
Fatogoma Diarrassouba ◽  
Hakim Abdel Aziz Ouattara ◽  
Paulin Marius Niamien
Keyword(s):  
Density Functional ◽  
Theoretical Study ◽  
Molecular Descriptors ◽  
Chemical Reactivity ◽  
Density Functional Theory Method ◽  
Functional Theory ◽  
Reactivity Descriptors ◽  
The Density Functional Theory ◽  
The Stability ◽  
Global Reactivity Descriptors

Our theoretical study of stability and reactivity was carried out on six (06) molecules of a series of pyrimidine tetrazole hybrids (PTH) substituted with H, F, Cl, Br, OCH3 and CH3 atoms and groups of atoms using the density function theory (DFT). Analysis of the thermodynamic formation quantities confirmed the formation and existence of the series of molecules studied. Quantum chemical calculations at the B3LYP / 6-311G (d, p) level of theory determined molecular descriptors. Global reactivity descriptors were also determined and analyzed. Thus, the results showed that the compound PTH_1 is the most stable, and PTH_5 is the most reactive and nucleophilic. Similarly, the compound PTH_4 is the most electrophilic. The analysis of the local descriptors and the boundary molecular orbitals allowed us to identify the preferred atoms for electrophilic and nucleophilic attacks.

scholarly journals Concomitant polymorphs of aryl-ether amine via catemer and dimer carboxylic acid supramolecular interactions and their effect on optical properties

2021 ◽  
Author(s):  
Mehboobali Pannipara ◽  
Abdullah G Al-Sehemi
Keyword(s):  
Optical Properties ◽  
Carboxylic Acid ◽  
Crystal Lattice ◽  
Functional Groups ◽  
Molecular Orbital ◽  
Acid Group ◽  
Supramolecular Interactions ◽  
Aryl Ether ◽  
Stability Calculation ◽  
The Stability

Abstract Carboxylic acid supramolecular synthon exhibited dimer or catemer motifs in the crystal lattice depend on the substituent and other functional groups present in the structure. In general, presence of other competing functional groups produced catemer motifs whereas unsubstituted acids showed dimer. In this manuscript, we have synthesized a new aryl ether amine-based Schiff base with carboxylic acid functionality ( 1 ) and demonstrated polymorphic structure via catemer ( 1a ) and dimer ( 1b ) motifs in the solid state. In both the structure, carboxylic acid group adopted different orientation in the crystal lattice. The different H-bonding lead to modulation of optical properties that was further supported highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) calculation. Further the stability calculation indicates that catemer structure was more stable by 8.54 kcal/mole relative to dimer motifs. In contrast, naphthyl group attached carboxylic acid structure did not show neither dimer nor catemer motifs in the crystal lattice as compared to diethylaminophenyl group, which confirm the presence of other substituent or competing functional groups strongly influence on the motifs of supramolecular interactions.

scholarly journals 3P141 Theoretical study on the stability of amphiphile aggregates: RISM approach

2005 ◽  
Vol 45 (supplement) ◽  
pp. S239
Author(s):  
T. Miyata ◽  
F. Hiratra
Keyword(s):  
Theoretical Study ◽  
The Stability

THEORETICAL STUDY OF SANDWICH COMPLEXES [Fe(η4 - E4)2]2- (E = N, P, As, Sb, AND Bi)

2007 ◽  
Vol 06 (02) ◽  
pp. 363-376 ◽  
Author(s):  
ZHIWEI LI ◽  
CUNYUAN ZHAO ◽  
LIUPING CHEN
Keyword(s):  
Density Functional ◽  
Theoretical Study ◽  
Sandwich Complexes ◽  
Functional Theory ◽  
Atomic Orbitals ◽  
Orbital Interactions ◽  
The Stability ◽  
Equilibrium Geometries ◽  
Orbital Analysis ◽  
Iron Center

The equilibrium geometries, energies, harmonic vibrational frequencies, stability, and aromaticities for the [Formula: see text], E 4 Fe , and [ Fe (η4 - E 4)2]2- ( E = N, P, As, Sb, and Bi ) species are studied using density functional theory (DFT). The ground states of the E 4 Fe and [ Fe (η4 - E 4)2]2- systems are predicted to be Cs and D4d structures, respectively. Orbital analysis indicates that the orbital interactions between the π orbitals of the ligands and the atomic orbitals of the d 6 iron center are the main bonding scheme for these [ Fe (η4 - E 4)2]2- (D4d) complexes. The stability of the [ Fe (η4 - E 4)2]2- complexes exhibits the order P > As > Sb > Bi > N for E. On the basis of comparison with the known ferrocene, the NICS analysis confirms that the [ Fe (η4 - E 4)2]2- (D4d) as well as ferrocene are aromatic. The dissected NICS reveals that the aromaticities of the [ Fe (η4 - E 4)2]2- (D4d) are primarily attributed to the effects of their E–E π bonds and Fe lone pairs.

Halogen⋯halogen interactions in decahalo-closo-carboranes: CSD analysis and theoretical study

2020 ◽  
Vol 22 (11) ◽  
pp. 6122-6130 ◽  
Author(s):  
Maria de las Nieves Piña ◽  
Antonio Bauzá ◽  
Antonio Frontera
Keyword(s):  
Theoretical Study ◽  
The Stability

We theoretically (PBE0-D3/def2TZVP) and experimentally (CSD analysis) demonstrate the importance of “like–like” halogen interactions for the stability of several decahalo-closo-carborane dimers.

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