Molecular structure, vibrational, UV, NMR, HOMO-LUMO, MEP, NLO, NBO analysis of 3,5 di tert butyl 4 hydroxy benzoic acid

Mathammal, R.; Sangeetha, K.; Sangeetha, M.; Mekala, R.; Gadheeja, S.

doi:10.1016/j.molstruc.2016.05.008

Cited by 68 publications

(20 citation statements)

References 18 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The hydrogen bonding interaction between HFIP and N-PMI was possibly responsible for the different polymerization profile. To develop a deeper understanding of the hydrogen bonding effects on the N-PMI and the subsequent copolymerization, computer simulation was used [ 21 ] based on the three parameter hybrid B3LYP density functional method with the extended basis set 6-311++G(d,p) implemented in the GAUSSIAN 09 package. According to the simulation structure in Figure S3 , the Mulliken charge of pivotal atoms in N-PMI all revealed meaningful changes when N-PMI interacted with HFIP.…”

Section: Resultsmentioning

confidence: 99%

RAFT Polymerization of Styrene and Maleimide in the Presence of Fluoroalcohol: Hydrogen Bonding Effects with Classical Alternating Copolymerization as Reference

et al. 2017

View full text Add to dashboard Cite

Abstract:The impacts of hydrogen bonding on polymerization behavior has been of interest for a long time; however, universality and in-depth understanding are still lacking. For the first time, the effect of hydrogen bonding on the classical alternating-type copolymerization of styrene and maleimide was explored. N-phenylmaleimide (N-PMI)/styrene was chosen as a model monomer pair in the presence of hydrogen bonding donor solvent 1,1,1,3,3,3-hexafluoro-2-propanol (HFIP), which interacted with N-PMI via hydrogen bonding. Reversible addition-fragmentation chain transfer polymerization (RAFT) technique was used to guarantee the "living" polymerization and thus the homogeneity of chain compositions. In comparison with the polymerization in non-hydrogen bonding donor solvent (toluene), the copolymerization in HFIP exhibited a high rate and a slight deviation from alternating copolymerization tendency. The reactivity ratios of N-PMI and St were revealed to be 0.078 and 0.068, respectively, while the reactivity ratios in toluene were 0.026 and 0.050. These interesting results were reasonably explained by using computer simulations, wherein the steric repulsion and electron induction by the hydrogen bonding between HFIP and N-PMI were revealed. This work first elucidated the hydrogen bonding interaction in the classical alternating-type copolymerization, which will enrich the research on hydrogen bonding-induced polymerizations.

show abstract

Section: Resultsmentioning

confidence: 99%

RAFT Polymerization of Styrene and Maleimide in the Presence of Fluoroalcohol: Hydrogen Bonding Effects with Classical Alternating Copolymerization as Reference

et al. 2017

View full text Add to dashboard Cite

show abstract

“…Several properties of the chemical compounds such as the atomic charges, charge transfers and molecular orbitals can be analyzed by using the NBO analysis. 19,[27][28][29]35 As seen in Fig. 2, both of the HOMO and LUMO orbitals of the complexes are mainly localized on the pyridine rings and the azomethine groups.…”

Section: Nbo Analysismentioning

confidence: 94%

“…The C=N stretching vibration of the azomethine group results in an intensive band at 1660--1500 cm -1 region of the IR spectra of the Schiff bases. 2,5,6,8,18,19,27,[29][30][31][32][33][34][35] The symmetrical stretching modes of C6=N2 and C10=N4 bonds cause an intensive band at 1628 and 1650 cm -1 in the IR spectra of the free H 2 A and H 2 B Schiff bases, respectively. Due to coordination of the N2 and N4 azomethine nitrogens to V 4+ , electron density of the C6=N2 and C10=N4 bonds is decreased.…”

Section: Geometry Optimizationmentioning

confidence: 99%

See 1 more Smart Citation

Oxovanadium(IV) complexes of the pyridoxal Schiff bases: Synthesis, experimental and theoretical characterizations, QTAIM analysis and antioxidant activity

et al. 2020

View full text Add to dashboard Cite

Two vanadyl complexes of the pyridoxal Schiff bases have been newly synthesized and characterized by several experimental methods, where the 4,4′-[1,4-butanediylbis-[(E)-nitrilomethylidyne])bis[5-hydroxy-6-methyl-3-pyridinemethanol] and trans-4,4′-[1,2-cyclohexanediylbis-[(E)-nitrilo-methylidyne]]bis[5-hydroxy-6-methyl-3-pyridinemethanol] Schiff base were used. Geometry optimization, assignment of the IR vibrational frequencies and the natural bond orbital (NBO) analysis of the complexes have been calculated by employing the density functional theory (DFT) approaches. Deprotonated form of the Schiff bases (L 2-) acts as a tetradentate N 2 O 2 ligand, which coordinates to the V(IV) via two phenolate oxygens and two imine nitrogens. In the square-pyramidal geometry of the [VO(L)], the apical position is occupied by an oxo ligand. The DFT-calculated vibrational frequencies show a good consistency with the corresponding experimental values, confirming suitability of the optimized geometries for the complexes. Characteristics of the bonding interactions have been explored using the quantum theory of atoms in molecule (QTAIM) analysis. The complex formation results in decrease in strength of the C-N bond of the azomethine group and increase in the strength of the CO bonds of the phenolate group. High-energy gaps approve stability of the complexes. Both of the complexes show significant radical scavenging activities against the ABTS and DPPH radicals, even higher than the BHA.

show abstract

“…A new descriptor to quantify the global electrophilic power of the compound is electrophilicity index describes the biological activity respectievely. The usefulness of this new reactivity quantity (ù) has been recently demonstrated in understanding the toxicity of various pollutants in terms of their reactivity and site selectivity [43][44][45] . w = ... (6) The electronegativity c (chi) of an element is the power of an atom of the element to attract electron to itself when it is part of a compound.…”

Section: Global and Chemical Reactivity Descriptorsmentioning

confidence: 99%

Synthesis, Spectroscopic Characterization, Computational Exploration of 6-(2-(2, 4-Dinitrophenylhydrazano)-Tetrahydro-2 Thioxopyrimidin-4(1h)-one

Kalaiarasi¹,

Manivarman²

2017

Orient. J. Chem

View full text Add to dashboard Cite

The structural and vibrational properties of 6-(2-(2,4-dinitrophenylhydrazano)-tetrahydro-2-thioxopyrimidin-4(1H)-one (3) prepared by condensation of synthesized thiobarbituric acid (1) with 2,4-dinitrophenylhydrazine (2) were studied using experimental FT-IR, FT-Raman, NMR spectra and theoretical calculations based on the density functional method were the simulated spectra coincides with experimental spectra. By means of HOMO-LUMO analysis charge transfer and stability of the molecule is analyzed. The stability of the molecule arising from hyper-conjugative interaction and charge delocalization has been analyzed using NBO analysis. Molecular electrostatic Potential was performed by B3LYP/6-31G (d, p) method. The atomic charge calculated by NBO is compared with Mulliken net charge. First hyperpolarizability is calculated in order to find its role in non-linear optics. Thermodynamical parameters entropy, enthalpy and heat capacities are calculated according to temperature changes involved.

show abstract

Molecular structure, vibrational, UV, NMR, HOMO-LUMO, MEP, NLO, NBO analysis of 3,5 di tert butyl 4 hydroxy benzoic acid

Cited by 68 publications

References 18 publications

RAFT Polymerization of Styrene and Maleimide in the Presence of Fluoroalcohol: Hydrogen Bonding Effects with Classical Alternating Copolymerization as Reference

RAFT Polymerization of Styrene and Maleimide in the Presence of Fluoroalcohol: Hydrogen Bonding Effects with Classical Alternating Copolymerization as Reference

Oxovanadium(IV) complexes of the pyridoxal Schiff bases: Synthesis, experimental and theoretical characterizations, QTAIM analysis and antioxidant activity

Synthesis, Spectroscopic Characterization, Computational Exploration of 6-(2-(2, 4-Dinitrophenylhydrazano)-Tetrahydro-2 Thioxopyrimidin-4(1h)-one

Contact Info

Product

Resources

About