DFT and TD-DFT computational investigations of diphenyl polyene derivatives for optoelectronic application

Knežević, Teodora; Biswas, Joydeep; Datta, Bandita

doi:10.1007/s12034-022-02805-2

Cited by 4 publications

(2 citation statements)

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“…[20] Further the molecules are run for DFT calculation applying B3LYP/ 6-311G (d,p) basis set using Gaussian. [21,22] Natural Bond Orbital (NBO) analysis Natural bond orbital (NBO) analysis is a post-processing tool used to examine the type of chemical bonding in compounds in computational chemistry. It provides the most precise representation of the "natural Lewis structure" for ϕ, which includes orbital details mathematically selected to encompass the maximum percentage of electron density.…”

Section: Dft Calculationsmentioning

confidence: 99%

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Exploring the Molecular Interactions between Acyclovir and Hormones: Insights from Density Functional Theory Calculations

Raman,

Tomar,

Jain

et al. 2023

ChemistrySelect

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Acyclovir, a widely used antiviral medication, is primarily known for its efficacy against viral infections caused by the herpes simplex virus and varicella‐zoster virus. While acyclovir‘s direct effects on viral DNA replication are well‐established, its potential interactions with hormone receptors and influence on hormone functioning remain relatively unexplored. This study employs computational study to investigate the hypothetical relationship between acyclovir and hormone activity. By utilizing DFT studies and NBO analysis, the interaction between acyclovir and hormones is assessed. The results show an increase in the dipole moment of complexes, and drug‐hormone complex conformation may be stabilised by hydrogen bonding. The computed ▵E of the complexes is found to be lesser than the hormone that improved the reactivity of the complexes. From the IR spectra analysis, the formation of hormones and their complexes with acyclovir is analysed.

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Section: Dft Calculationsmentioning

confidence: 99%

“…The hormones and hormone−acyclovir system are designed using chemdraw‐3D as shown in Figure 1 [20] . Further the molecules are run for DFT calculation applying B3LYP/6‐311G (d,p) basis set using Gaussian [21,22] …”

Section: Computational Toolsmentioning

confidence: 99%