Vibrational spectroscopic study and NBO analysis on bis(4-amino-5-mercapto-1,2,4-triazol-3-yl) methane using DFT method

Subashchandrabose, S.; Krishnan, Akhil R.; Saleem, H.; Parameswari, R.; Sundaraganesan, N.; Thanikachalam, Venugopal; Manikandan, G.

doi:10.1016/j.saa.2010.08.023

Cited by 51 publications

(19 citation statements)

References 36 publications

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“…So the discussions are being done with results at DFT level calculation. The bNANAC and cNANAC assignments are in line with experimental (FT-IR: 1420 cm À1 /FT-Raman: 1429 cm À1 and 395 cm À1 : FT-Raman) and literature values [30] respectively.…”

Section: Nanah Nanac Vibrationssupporting

confidence: 87%

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Synthesis and comparison of bis(4-amino-5-mercapto-1,2,4-triazol-3-yl)butane using DFT study

Subashchandrabose¹,

Krishnan²,

Saleem³

et al. 2011

Journal of Molecular Structure

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Section: Nanah Nanac Vibrationssupporting

confidence: 87%

“…The observed Raman frequencies at 189 and 180 cm À1 are assigned to qNH 2 vibration for the present molecule, which are in agreement with the computed values 180, 179 cm À1 (DFT: 76, 77)/194, 194 cm À1 (HF). Similar trend has observed in the case of bis(4-amino-5-mercapto-1,2,4-triazol-3-yl)methane [30].…”

Section: Nh 2 Vibrationssupporting

confidence: 85%

Synthesis and comparison of bis(4-amino-5-mercapto-1,2,4-triazol-3-yl)butane using DFT study

Subashchandrabose¹,

Krishnan²,

Saleem³

et al. 2011

Journal of Molecular Structure

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“…NBO analysis provides information about interaction between both filled and virtual orbital spaces, which in turn could provide information about intra-and intermolecular interactions. For each donor (i) and acceptor (j), the stabilization energy E (2) is estimated from the second-order perturbation approach [55][56][57][58][59][60] as given below:…”

Section: Nbo Analysismentioning

confidence: 99%

“…These calculations allow us to analyze the probable charge transfers and the intermolecular bond paths [56,57]. The larger the E (2) value, the more intensive is the interaction, i.e., the more donation tendency from electron donors to electron acceptors and the greater the extent of conjugation in the whole system [58]. In this study, NBO analysis and second-order perturbation theory analysis of the AI-EIII models are presented in Table 4 and Tables S15-S19.…”

Section: Nbo Analysismentioning

confidence: 99%

N2O interaction with the pristine and 1Ca- and 2Ca-doped beryllium oxide nanotube: a computational study

Rezaei–Sameti

Hemmati

2016

J Nanostruct Chem

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In this study, the electrical and structural parameters of pristine and 1Ca-and 2Ca-doped beryllium oxide nanotubes (BeONTs) before and after N 2 O adsorption are studied using density function theory (DFT). In the first step, we selected 15 models for the adsorption of N 2 O gas on the exterior and interior surfaces of nanotube and then the considered models are optimized using the B3LYP/6-31G(d, p) level of theory. The results indicate that the adsorption processes in all the models are physisorption and are endothermic. A strong interaction between N 2 O and 1Ca-, 2Ca-doped BeONTs increases the conductivity of nanotube, which acts a good candidate for make sensor for N 2 O gas. The ESP analysis shows that the nanotube is relatively electron rich in N 2 O/BeONTs complex, and the N 2 O is relatively electron poor. With 1Ca and 2Ca doping, stabilization energy (E 2 ) and charge density of three oxygen atoms around the dopant decrease and the dipole moment of nanotube increases significantly from original values.

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“…They have been reported to be antagonists and agonists of receptors [19][20][21] , inhibitors of enzymes 22 , and were found to exhibit antihistaminic, cytotoxic, neuroleptic, anti proliferative and anti-hiv-1 activities [23][24][25][26][27] as well as their antimicrobial, antitumor, antibacterial, antiinflammatory, antiviral and antifungal agents [28][29][30][31][32][33][34] .…”

Section: Introductionmentioning

confidence: 99%

Synthesis and Anti-Inflammatory Activity of Hydrazide-Hydrazones Bearing Anacardic Acid and 1,2,3-Triazole Ring Based Hybrids

Reddy¹,

Kathale²

2017

Orient. J. Chem

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A novel series of hydrazide-hydrazone derivatives 39-50, linked with anacardic acid motif and 1,2,3-triazole ring were synthesized by reacting 4-(1-(2-methoxy-6-pentadecylbenzyl)-1H-1, 2, 3-triazol-4-yl)benzaldehyde with 2-phenyl-acetohydrazides and benzohydrazides. The structures of the newly synthesized hydrazide-hydrazone derivatives 39-50 were confirmed by 1 H NMR, MS and IR spectroscopic tools. These compounds were also evaluated for their anti-inflammatory activity by carrageenan paw edema method.

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Vibrational spectroscopic study and NBO analysis on bis(4-amino-5-mercapto-1,2,4-triazol-3-yl) methane using DFT method

Cited by 51 publications

References 36 publications

Synthesis and comparison of bis(4-amino-5-mercapto-1,2,4-triazol-3-yl)butane using DFT study

Synthesis and comparison of bis(4-amino-5-mercapto-1,2,4-triazol-3-yl)butane using DFT study

N2O interaction with the pristine and 1Ca- and 2Ca-doped beryllium oxide nanotube: a computational study

Synthesis and Anti-Inflammatory Activity of Hydrazide-Hydrazones Bearing Anacardic Acid and 1,2,3-Triazole Ring Based Hybrids

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