Vibrational spectra and normal coordinate analysis on structure of chlorambucil and thioguanine

Gunasekaran, S.; Kumaresan, S.; Balaji, R.; Anand, G. Theophil; Sujatha, S.

doi:10.1007/s12043-008-0183-0

Cited by 66 publications

(46 citation statements)

References 9 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…An additional peak 1045 cm −1 was observed in all CMB-DNA complexes for all the concentrations of CMB studied. This peak is attributed to C C H symmetric bending and it is the prominent peak in the spectrum of free CMB [37]. Observation of no major shifting in the peak that CMB does not bind with the phosphate backbone of DNA double helix [37].…”

Section: Phosphate Bindingmentioning

confidence: 92%

Spectroscopic and molecular docking studies on chlorambucil interaction with DNA

Charak

Shandilya

Tyagi

et al. 2012

International Journal of Biological Macromolecules

View full text Add to dashboard Cite

Section: Phosphate Bindingmentioning

confidence: 92%

Spectroscopic and molecular docking studies on chlorambucil interaction with DNA

Charak

Shandilya

Tyagi

et al. 2012

International Journal of Biological Macromolecules

View full text Add to dashboard Cite

“…Both the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) are the main orbitals take part in chemical stability [35]. The chemical activity of the molecule is revealed from the HOMO-LUMO energy gap.…”

Section: Electronic Absorption Spectramentioning

confidence: 99%

Vibrational and Electronic Spectra of 2-Phenyl-2-Imidazoline: A Combined Experimental and Theoretical Study

Priya¹,

Rao²,

Chalapathi³

et al. 2018

JMP

View full text Add to dashboard Cite

The structural properties and vibrational frequencies of 2-phenyl-2-imidazoline have been investigated using theoretical and techniques by which a good correlation was observed. The assignments of the vibrational modes were performed with the help of normal co-ordinate analysis following the Scaled Quantum Mechanical Force Field methodology. Natural bond orbital analysis and the highest occupied molecular orbital-lowest unoccupied molecular orbital gap analysis have been carried out. UV-visible spectrum of the compound was recorded and compared with the theoretical UV-visible spectrum of the title molecule using Symmetry Adapted Cluster-Configuration Interaction method which yielded good agreement. Our results reflect that the title compound can be used as good source of UV light.

show abstract

“…Frontier molecular orbital (FMO) theory is part of the best theoretical method to study the chemical stability [41] and plays an important role in characterizing the chemical reaction [42]. The highest occupied molecular orbital (HOMO) represents the stability to donate an electron, while the lowest unoccupied molecular orbital (LUMO) represents the ability to get an electron.…”

Section: Frontier Molecular Orbital (Fmo)mentioning

confidence: 99%

Solvent effect on molecular structure, IR spectra, thermodynamic properties and chemical stability of zoledronic acid: DFT study

et al. 2016

View full text Add to dashboard Cite

Zoledronic acid (ZL) has been used widely for treating skeletal diseases because of its high potency in inhibiting bone resorption. A detailed understanding of its physicochemical characteristics may be of great significance in both medicinal chemistry and structural biology for the design of novel bisphosphonates with higher activity. In the present work, the monoclinic (IM) and triclinic (IT) polymorphs of ZL in the gas phase and the aqueous phase were studied by density functional theory (DFT) method at the B3LYP/6-311++G** level. The polarizable continuum model (PCM) was employed to study the solvent effect on structures and properties. The optimized IM and IT conformations in both phases are in reasonable agreement with the experimental structures with the overall mean absolute percent deviation (MAPD%) less than 3.1 %. The presence of intramolecular hydrogen bond within both conformations was identified in the solvent. The IR spectra were simulated and assigned in detail, which agreed well with the experimental data. The intramolecular hydrogen bonding interactions resulted in the shift of vibrational frequencies of hydroxyl to the low band by 12-22 cm(-1) and 24-26 cm(-1) for IM and IT conformations, respectively. Their thermodynamic properties were also calculated based on the harmonic vibrational analysis, including standard heat capacity (C(°)p,m), entropy (S(°)m), and enthalpy (H(°)m). The molecular stability, hydrogen bonding interaction and other electronic properties have been further analyzed by the natural bond orbital (NBO), atoms in molecules (AIM), molecular electrostatic potential (MEP) and frontier molecular orbital (FMO) analysis.

show abstract

Vibrational spectra and normal coordinate analysis on structure of chlorambucil and thioguanine

Cited by 66 publications

References 9 publications

Spectroscopic and molecular docking studies on chlorambucil interaction with DNA

Spectroscopic and molecular docking studies on chlorambucil interaction with DNA

Vibrational and Electronic Spectra of 2-Phenyl-2-Imidazoline: A Combined Experimental and Theoretical Study

Solvent effect on molecular structure, IR spectra, thermodynamic properties and chemical stability of zoledronic acid: DFT study

Contact Info

Product

Resources

About