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Journal articles on the topic 'SQMFF'

Author: Grafiati

Published: 7 June 2025

Last updated: 2 August 2025

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1

P, R. Babila, S. Ashlin E, and Edwin Sheela G. "Spectroscopic, Vibrational and Topology Analysis of (2R, 3R) - Butanediol bis (Methanesulfonate)." Indian Journal of Science and Technology 15, no. 45 (2022): 2500–2507. https://doi.org/10.17485/IJST/v15i45.1022.

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Abstract <strong>Objectives:</strong> To find the (2R, 3R)-Butanediol bis (methanesulfonate) (BBM) to be the most bioactive through DFT calculations and multi-spectroscopic investigations. <strong>Methods:</strong> BBM molecule was characterized by multi-spectroscopic investigations (FT-IR, FT-Raman, UV-Vis) and quantum chemical computations employing density functional theory with wB97XD and cam-B3LYP basis functional. <strong>Findings:</strong> The assignments of vibrational spectral features were made with the help of Gar2ped, which incorporates the Scaled Quantum M

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2

Arenas, J. F., J. C. Otero, A. Sánchez-Gálvez, and J. Soto. "Application of SQMFF to transition states: thermal decomposition of methylazide and ethylazide." Journal of Molecular Structure 410-411 (June 1997): 451–55. http://dx.doi.org/10.1016/s0022-2860(96)09505-1.

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3

Arenas, J. F., J. C. Otero, A. Sánchez-Gálvez, and J. Soto. "Standard procedure to obtain a convenient set of scale factors in the SQMFF method." Journal of Molecular Structure 385, no. 1 (1996): 49–54. http://dx.doi.org/10.1016/s0022-2860(96)09346-5.

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4

Kalai, Fouad El, Khalid Karrouchi, Cemile Baydere, et al. "Synthesis, crystal structure, spectroscopic studies, NBO, AIM and SQMFF calculations of new pyridazinone derivative." Journal of Molecular Structure 1223 (January 2021): 129213. http://dx.doi.org/10.1016/j.molstruc.2020.129213.

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5

Romano, Elida, Maximiliano A. Iramain, Maria E. Manzur, and Silvia Antonia Brandán. "Structural and Vibrational Study of Species Derived from Non-Steroidal Anti-inflammatory Agent Piroxicam Using DFT and Harmonic Force Fields Calculations." European Journal of Theoretical and Applied Sciences 2, no. 4 (2024): 864–93. http://dx.doi.org/10.59324/ejtas.2024.2(4).72.

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In this investigation, structures of freebase or neutral, anionic, cationic and zwiterionic species of non-steroidal anti-inflammatory piroxicam agent have been optimised in gas phase and aqueous solution by using B3LYP/6-311++G** calculations in order to predict structural, electronic, topological and vibrational properties for all the species. The solvation energies follow the tendency: cation > anion > zwitterion > neutral. The neutral species presents low hydration and higher stabilities in both media. The frontier orbitals studies show that the reactivity increase according the f

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6

Elida, Romano, A. Iramain Maximiliano, E. Manzur Maria, and Antonia Brandán Silvia. "Structural and Vibrational Study of Species Derived from Non-Steroidal Anti-inflammatory Agent Piroxicam Using DFT and Harmonic Force Fields Calculations." European Journal of Theoretical and Applied Sciences 2, no. 4 (2024): 864–93. https://doi.org/10.59324/ejtas.2024.2(4).72.

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In this investigation, structures of freebase or neutral, anionic, cationic and zwiterionic species of non-steroidal anti-inflammatory piroxicam agent have been optimised in gas phase and aqueous solution by using B3LYP/6-311++G** calculations in order to predict structural, electronic, topological and vibrational properties for all the species. The solvation energies follow the tendency: cation > anion > zwitterion > neutral. The neutral species presents low hydration and higher stabilities in both media. The frontier orbitals studies show that the reactivity increase according the f

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7

Bichara, Laura Cecilia, Hernán Enrique Lanús, Evelina Gloria Ferrer, Mónica Beatriz Gramajo, and Silvia Antonia Brandán. "Vibrational Study and Force Field of the Citric Acid Dimer Based on the SQM Methodology." Advances in Physical Chemistry 2011 (June 20, 2011): 1–10. http://dx.doi.org/10.1155/2011/347072.

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We have carried out a structural and vibrational theoretical study for the citric acid dimer. The Density Functional Theory (DFT) method with the B3LYP/6-31G∗ and B3LYP/6-311++ methods have been used to study its structure and vibrational properties. Then, in order to get a good assignment of the IR and Raman spectra in solid phase of dimer, the best fit possible between the calculated and recorded frequencies was carry out and the force fields were scaled using the Scaled Quantum Mechanic Force Field (SQMFF) methodology. An assignment of the observed spectral features is proposed. A band of m

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8

Romano, Elida, and Silvia Antonia Brandán. "Mechanical-Quantum Calculations of Base Free, Cationic and Hydrochloride Forms of Semisynthetic Antibiotic Clindamycin." European Journal of Theoretical and Applied Sciences 2, no. 6 (2024): 3–34. http://dx.doi.org/10.59324/ejtas.2024.2(6).01.

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Structures, topological and vibrational properties of antibiotic clindamycin have been studied as base, protonated and hydrochloride derivatives combining mechanical-quantum calculations with the Scaled Quantum Mechanics Force Field (SQMFF) methodology. Natural bond orbital (NBO) and atoms in molecules (AIM) calculations were performed for those three derivatives of antibiotic in gas phase and aqueous solution. The water effects on the properties of proposed forms were analysed by using the self-consistent reaction field calculations and the IEFPCM model. The hydrochloride species reveals a so

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9

Castillo, María V., Elida Romano, María E. Manzur, and Silvia Antonia Brandán. "Harmonic Force Fields and Force Constants of Prebiotic Aminomalononitrile and Diaminomalononitrile by Using DFT and SQMFF Calculations." European Journal of Theoretical and Applied Sciences 2, no. 4 (2024): 832–53. http://dx.doi.org/10.59324/ejtas.2024.2(4).70.

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Hybrid B3LYP/6-311++G** calculations and scaled quantum mechanical force field (SQMF) methodology have been used to perform the harmonic force fields and force constants of prebiotic aminomalononitrile and Diaminomalononitrile of diaminomaleonitrile (DAMN) and diaminefumaronitrile (DAFN) because they are related by the DAMN↔DAFN photoisomerization equilibrium. Hence, full vibrational assignments and its scaled force constants are reported. Comparisons of predicted spectra with the experimental FTIR, FTRaman, 1H, 13C-NMR and UV-visible spectra show good correlations. The IR and Raman spectra sh

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10

María, V. Castillo, Romano Elida, E. Manzur María, and Antonia Brandán Silvia. "Harmonic Force Fields and Force Constants of Prebiotic Aminomalononitrile and Diaminomalononitrile by Using DFT and SQMFF Calculations." European Journal of Theoretical and Applied Sciences 2, no. 4 (2024): 832–53. https://doi.org/10.59324/ejtas.2024.2(4).70.

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Hybrid B3LYP/6-311++G** calculations and scaled quantum mechanical force field (SQMF) methodology have been used to perform the harmonic force fields and force constants of prebiotic aminomalononitrile and Diaminomalononitrile of diaminomaleonitrile (DAMN) and diaminefumaronitrile (DAFN) because they are related by the DAMN↔DAFN photoisomerization equilibrium. Hence, full vibrational assignments and its scaled force constants are reported. Comparisons of predicted spectra with the experimental FTIR, FTRaman, 1H, 13C-NMR and UV-visible spectra show good correlations. The IR and Raman

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11

Elida, Romano, and Antonia Brandán Silvia. "Mechanical-Quantum Calculations of Base Free, Cationic and Hydrochloride Forms of Semisynthetic Antibiotic Clindamycin." European Journal of Theoretical and Applied Sciences 2, no. 6 (2024): 3–34. https://doi.org/10.59324/ejtas.2024.2(6).01.

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Structures, topological and vibrational properties of antibiotic clindamycin have been studied as base, protonated and hydrochloride derivatives combining mechanical-quantum calculations with the Scaled Quantum Mechanics Force Field (SQMFF) methodology. Natural bond orbital (NBO) and atoms in molecules (AIM) calculations were performed for those three derivatives of antibiotic in gas phase and aqueous solution. The water effects on the properties of proposed forms were analysed by using the self-consistent reaction field calculations and the IEFPCM model. The hydrochloride species reveals a so

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12

Mukherjee, V., N. P. Singh, and R. A. Yadav. "FTIR and Raman spectra and optimized geometry of 2,3,6-tri-fluorobenzoic acid dimer: A DFT and SQMFF study." Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 77, no. 4 (2010): 787–94. http://dx.doi.org/10.1016/j.saa.2010.08.005.

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13

Mukherjee, V., N. P. Singh, and R. A. Yadav. "FTIR and Raman spectra, DFT and SQMFF calculations for geometrical interpretation and vibrational analysis of some trifluorobenzoic acid dimers." Vibrational Spectroscopy 52, no. 2 (2010): 163–72. http://dx.doi.org/10.1016/j.vibspec.2010.01.008.

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14

Vakili, Mohammad, Vahidreza Darugar, Elaheh Valizadeh Kakhki, and Silvia Antonia Brandán. "DFT and SQMFF Studies on Structures, Stabilities and Vibrational Spectra of Monomers and Dimer of Antibacterial Agent, Nalidixic Acid." European Journal of Theoretical and Applied Sciences 3, no. 2 (2025): 166–89. https://doi.org/10.59324/ejtas.2025.3(2).14.

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In the present work, structures of two monomeric forms and the dimer of Nalidixic acid in accordance to the experimental reported have been theoretically studied by using B3LYP/6-311++G** calculations in gas and methanol environments to predict its reactivities, stabilities and, to perform the assignments of all the normal modes of vibration. Thus, based in the scaled quantum mechanical force field (SQMFF) methodology, the assignments of 168 and 81 normal modes of vibration for the dimer and monomers, respectively have been performed. Very good correlations between experimental and theoretical

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15

Mohammad, Vakili, Darugar Vahidreza, Valizadeh Kakhki Elaheh, and Antonia Brandán Silvia. "DFT and SQMFF Studies on Structures, Stabilities and Vibrational Spectra of Monomers and Dimer of Antibacterial Agent, Nalidixic Acid." European Journal of Theoretical and Applied Sciences 3, no. 2 (2025): 166–89. https://doi.org/10.59324/ejtas.2025.3(2).14.

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In the present work, structures of two monomeric forms and the dimer of Nalidixic acid in accordance to the experimental reported have been theoretically studied by using B3LYP/6-311++G** calculations in gas and methanol environments to predict its reactivities, stabilities and, to perform the assignments of all the normal modes of vibration. Thus, based in the scaled quantum mechanical force field (SQMFF) methodology, the assignments of 168 and 81 normal modes of vibration for the dimer and monomers, respectively have been performed. Very good correlations between experimental and theoretical

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16

Ladetto, María Florencia, María Jimena Márquez, Davide Romani, and Silvia Antonia Brandán. "Structural And Vibrational Studies on Isomers of Antiviral Ribavirin Drug in Gas and Aqueous Environmental by Using The SQM Approach." JOURNAL OF ADVANCES IN CHEMISTRY 16 (January 31, 2019): 6325–53. http://dx.doi.org/10.24297/jac.v16i0.8099.

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Five stable isomers of antiviral ribavirin agent were theoretically determined in gas and aqueous solution by using the hybrid B3LYP/6-31G* method. Here, the solvent effects were studied with the self consistent reaction field (SCRF) methodology employing the polarized continuum (PCM) and the universal solvation model (SM). Structural, electronic and topological properties were reported for all isomers while the vibrational analyses were performed only for those two polymorphic structures experimentally observed in the solid phase by X-ray diffraction. Calculations have evidenced that C2 corre

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17

Iramain, Maximiliano A., Karina A. Guzzetti, Maria E. Manzur, Maria V. Castillo, and Silvia Antonia Brandán. "Vibrational Study of Antiparasitic Nifurtimox Agent Combining Harmonic Force Fields with DFT Calculations." European Journal of Theoretical and Applied Sciences 2, no. 6 (2024): 711–32. https://doi.org/10.59324/ejtas.2024.2(6).63.

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A theoretical study has been performed on the anti-chagasic nifurtimox agent (NFX), by using the hybrid B3LYP/6-311++G** calculations in the gas phase, DMSO and aqueous solution to characterize the structures and vibrational spectra. The most stable conformer predicted by calculations is in agreement with the experimental reported by X-ray diffraction with a higher solvation energy in aqueous solution (-134.81 kJ/mol) than in DMSO solution (-90.71 kJ/mol). A higher dipole moment and contraction of volume is predicted in aqueous solution probably due to the presence of strongly acceptors SO2 an

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18

Iramain, Maximiliano A., María E. Manzur, María V. Castillo, María A. Checa, Elida Romano, and Silvia A. Brandán. "Vibrational characterization of active drug to the treatment of chagas disease, benznidazole by using force fields and internal coordinates." European Journal of Theoretical and Applied Sciences 1, no. 5 (2023): 64–92. http://dx.doi.org/10.59324/ejtas.2023.1(5).07.

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Two experimental structures of benznidazole active drug used to the treatment of Chagas disease have been structurally characterized and its vibrational spectra completely assigned combining B3LYP/6-311++G** calculations with the experimental FT-IR and FT-Raman spectra and the SQMFF methodology. The most stable conformer of benznidazole found in the study of the potential energy surface is in agreement with that experimentally observed by X-ray diffraction at room temperature while the other one was observed with the heating up to 195 ºC. Both differs in the positions of CH2 groups of acetamid

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19

Maximiliano, A. Iramain, E. Manzur María, V. Castillo María, A. Checa María, Romano Elida, and A. Brandán Silvia. "Vibrational characterization of active drug to the treatment of chagas disease, benznidazole by using force fields and internal coordinates." European Jornal of Theoretical and Sciences 1, no. 5 (2023): 64–92. https://doi.org/10.59324/ejtas.2023.1(5).07.

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Two experimental structures of benznidazole active drug used to the treatment of Chagas disease have been structurally characterized and its vibrational spectra completely assigned combining B3LYP/6-311++G** calculations with the experimental FT-IR and FT-Raman spectra and the SQMFF methodology. The most stable conformer of benznidazole found in the study of the potential energy surface is in agreement with that experimentally observed by X-ray diffraction at room temperature while the other one was observed with the heating up to 195 ºC. Both differs in the positions of CH2 groups of ace

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20

Maximiliano, A. Iramain, A. Guzzetti Karina, E. Manzur Maria, V. Castillo Maria, and Antonia Brandán Silvia. "Vibrational Study of Antiparasitic Nifurtimox Agent Combining Harmonic Force Fields with DFT Calculations." European Journal of Theoretical and Applied Sciences 2, no. 6 (2024): 711–32. https://doi.org/10.59324/ejtas.2024.2(6).63.

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A theoretical study has been performed on the anti-chagasic nifurtimox agent (NFX), by using the hybrid B3LYP/6-311++G** calculations in the gas phase, DMSO and aqueous solution to characterize the structures and vibrational spectra. The most stable conformer predicted by calculations is in agreement with the experimental reported by X-ray diffraction with a higher solvation energy in aqueous solution (-134.81 kJ/mol) than in DMSO solution (-90.71 kJ/mol). A higher dipole moment and contraction of volume is predicted in aqueous solution probably due to the presence of strongly acceptors SO2 an

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21

Nataraj, A., V. Balachandran, and T. Karthick. "FT-IR and Raman spectra, DFT and SQMFF calculations for geometrical interpretation and vibrational analysis of 3-nitro-p-toluic acid." Journal of Molecular Structure 1022 (August 2012): 94–108. http://dx.doi.org/10.1016/j.molstruc.2012.04.056.

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22

Iramain, Maximiliano A., María V. Castillo, Lilian Davies, María E. Manzur, and Silvia Antonia Brandán. "Structural and SQMFF study of potent insecticide 4′,4′-DDT combining the FT-IR and FT-Raman spectra with DFT calculations." Journal of Molecular Structure 1199 (January 2020): 126964. http://dx.doi.org/10.1016/j.molstruc.2019.126964.

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23

Romano, Elida, Maria E. Manzur, Maximiliano A. Iramain, and Silvia Antonia Brandán. "Effect of Long-Range Corrections on Intermolecular Interactions and Vibrational Assignments of Ethylene Oxide Dimer. A Combined DFT and SQFF Study." European Journal of Theoretical and Applied Sciences 1, no. 5 (2023): 409–25. http://dx.doi.org/10.59324/ejtas.2023.1(5).32.

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Theoretical structural and vibrational study for the ethylene oxide dimer have been performed by using the experimental structure determined by X-ray diffraction, the vibrational spectra and, the functional hybrids B3LYP/6-311++G** and WB97XD/6-311++G** methods. Here, the effects of dispersion on intermolecular interactions and on complete assignments of infrared and Raman spectra of dimer have been performed combining the Pulay´s scaled quantum mechanical force field (SQMFF) methodology with those two levels of calculations in order to fit the theoretical wavenumbers values to the experimenta

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24

Arenas, Juan F., Juan C. Otero, Adelaida Sánchez-Gálvez, Juan Soto, and Pedro Viruela. "Application of SQMFF Vibrational Calculations to Transition States: DFT and ab Initio Study of the Kinetics of Methyl Azide and Ethyl Azide Thermolysis." Journal of Physical Chemistry A 102, no. 7 (1998): 1146–51. http://dx.doi.org/10.1021/jp972500t.

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25

Haddad, Boumediene, Silvia Antonia Brandán, Mohammed Amin Assenine, Annalisa Paolone, Didier Villemin, and Serge Bresson. "Bidentate cation-anion coordination in the ionic liquid 1-ethyl-3-methylimidazolium hexafluorophosphate supported by vibrational spectra and NBO, AIM and SQMFF calculations." Journal of Molecular Structure 1212 (July 2020): 128104. http://dx.doi.org/10.1016/j.molstruc.2020.128104.

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26

Cataldo, Pablo G., Maximiliano A. Iramain, María V. Castillo, María E. Manzur, Elida Romano, and Silvia Antonia Brandán. "Vibrational assignments of cyclic dimers and inter-monomers of adenine relating FT-IR, FT-Raman and UV spectra with SQMFF and DFT calculations." Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 306 (February 2024): 123540. http://dx.doi.org/10.1016/j.saa.2023.123540.

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27

Elida, Romano, E. Manzur Maria, A. Iramain Maximiliano, and Antonia Brandán Silvia. "Effect of Long-Range Corrections on Intermolecular Interactions and Vibrational Assignments of Ethylene Oxide Dimer. A Combined DFT and SQFF Study." European Jornal of Theoretical and Sciences 1, no. 5 (2023): 409–25. https://doi.org/10.59324/ejtas.2023.1(5).32.

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Theoretical structural and vibrational study for the ethylene oxide dimer have been performed by using the experimental structure determined by X-ray diffraction, the vibrational spectra and, the functional hybrids B3LYP/6-311++G** and WB97XD/6-311++G** methods. Here, the effects of dispersion on intermolecular interactions and on complete assignments of infrared and Raman spectra of dimer have been performed combining the Pulay´s scaled quantum mechanical force field (SQMFF) methodology with those two levels of calculations in order to fit the theoretical wavenumbers values to the exper

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28

Macleod, Allison. "Embodying Counter-Public Space and Performing Queer Culture: The Inaugural Scottish Queer International Film Festival 2015." Screen Bodies 1, no. 2 (2016): 92–98. http://dx.doi.org/10.3167/screen.2016.010207.

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As I enter the Centre for Contemporary Arts (CCA) in Glasgow for the opening night of the Scottish Queer International Film Festival (SQIFF), two giant pink poodles (actually festival volunteers dressed as characters from the festival’s opening film, Dyke Hard [Bitte Andersson, 2014]), greet me enthusiastically. They gesture me toward the CCA Theatre where a sold-out crowd has assembled for the festival’s opening screening of the Swedish lesbian fiction film Dyke Hard. The plastic chairs we sit on are closely packed together to maximize audience space, and yet even as I bang elbows with those

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29

Vakili, Mohammad, Elida Romano, Vahidreza Darugar, and Silvia Antonia Brandán. "Behaviours of antiviral Oseltamivir in different media: DFT and SQMFF calculations." Journal of Molecular Modeling 27, no. 12 (2021). http://dx.doi.org/10.1007/s00894-021-04962-3.

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30

Çatıkkaş, Berna. "Density Functional Studies of Antimony Complexes Derived from Carboxamide Ligands." Materials Research Express, May 4, 2023. http://dx.doi.org/10.1088/2053-1591/acd2ac.

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Abstract The anti-leishmanial activity of antimony (III) complexes [1a-3a] bearing carboxamide ligands has been reported in the literature. In this study, a complete assignment of the vibrational spectra of these complexes was performed using the Scaled Quantum Mechanics Force Field (SQMFF) methodology in the solid phase at the DFT/ B3LYP/LanL2DZ level. Quantum chemical descriptors (FMO, hardness, softness, etc) of these complexes were calculated to investigate the relationship between the calculated descriptors and their anti-leishmanial activities. As the softness of the complexes increased,

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31

Çatıkkaş, Berna. "Raman and FT-IR Spectra, DFT and SQMFF calculations for N,N-Dimethylaniline." Periodicals of Engineering and Natural Sciences (PEN) 5, no. 2 (2017). http://dx.doi.org/10.21533/pen.v5i2.139.

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32

Sundius, Tom, and Silvia Antonia Brandán. "Structural and vibrational characterization of di-hydrated hydrochloride tacrine combining DFT with SQMFF approach." Heliyon, October 2023, e20936. http://dx.doi.org/10.1016/j.heliyon.2023.e20936.

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33

Castillo, María V., Leonardo A. Pereyra, Pablo G. Cataldo, Elida Romano, and Silvia Antonia Brandán. "Full FTIR, FT-Raman assignments of natural quinine alkaloid combined with DFT and SQMFF calculations." Journal of Molecular Liquids, March 2025, 127437. https://doi.org/10.1016/j.molliq.2025.127437.

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Iramain, Maximiliano A., José Ruiz Hidalgo, Tom Sundius, and Silvia Antonia Brandán. "A Combined Study on Structures and Vibrational Spectra of the Antiviral Rimantadine using SQMFF and DFT calculations." Heliyon, August 2022, e10102. http://dx.doi.org/10.1016/j.heliyon.2022.e10102.

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35

Hamedian, Amin, Mohammad Vakili, Silvia A. Brandán, Mahmood Akbari, Ayoub Kanaani, and Vahidreza Darugar. "Theoretical study on the structure, spectroscopic, and current–voltage behavior of 11-Cis and Trans retinal isomers in rhodopsin." Scientific Reports 14, no. 1 (2024). http://dx.doi.org/10.1038/s41598-024-63249-8.

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AbstractIn this study, the electronic transport properties of 11-Cis and Trans retinal, components of rhodopsin, were investigated as optical molecular switches using the nonequilibrium Green’s function (NEGF) formalism combined with first-principles density functional theory (DFT). These isomers, which can be reversibly converted into each other, were examined in detail. The structural and spectroscopic properties, including infrared (IR), Raman, nuclear magnetic resonance (NMR), and ultraviolet (UV) spectra, were analyzed using the hybrid B3LYP/6–311 + + G** level of theory. Complete vibrati

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36

ÇATIKKAŞ, Berna, and Özge ŞAHİNLER. "VIBRATIONAL SPECTROSCOPY STUDY OF PYRIDINE AND PYRIMIDINE LIGANDS COORDINATED WITH ANTIMONY (III) COMPLEXES: INSIGHTS FROM DFT CALCULATIONS." Eskişehir Teknik Üniversitesi Bilim ve Teknoloji Dergisi B - Teorik Bilimler, July 31, 2023. http://dx.doi.org/10.20290/estubtdb.1282541.

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By employing the Scaled Quantum Mechanics Force Field (SQMFF) methodology, a comprehensive analysis was conducted to assign the vibrational spectra of three antimony (III) compounds, [1a-3a], that possess pyridine and pyrimidine ligands. The potential energy distribution (PED) was calculated and utilized to assign the IR spectra of the antimony (III) compounds. The theoretical frontier molecular orbital descriptors, the partial and total density of state distribution (TDOS, PDOS), molecular electronic potential surface map (MEP), nonlinear optical properties (NLO) of these complexes also were

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37

"Vibrational Study of Mono and Diprotonated Species of Potent Anti-acid Ranitidine Hydrochloride Combining DFT with SQMFF Calculations." Biointerface Research in Applied Chemistry 13, no. 3 (2022): 248. http://dx.doi.org/10.33263/briac133.248.

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Structural and vibrational studies of mono (M) and diprotonated (D) species of ranitidine hydrochloride (RH) have been performed by combining B3LYP/6-31G* calculations with the scaled quantum mechanical force field (SQMFF) methodology. Four M structures in the gas phase and aqueous solution and two D E/Z and Z/E isomers in solution were considered. The M and D free base, cationic, and hydrochloride species show higher dipole moment values and expansion of volumes in solution, while higher solvation energies are predicted for both D (E/Z) and (Z/E) species. NBO and AIM studies suggest high stab

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38

"Theoretical DFT Studies on Free Base, Cationic and Hydrochloride Species of Narcotic Tramadol Agent in Gas Phase and Aqueous Solution." Biointerface Research in Applied Chemistry 11, no. 5 (2021): 13064–88. http://dx.doi.org/10.33263/briac115.1306413088.

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Theoretical studies based on the density functional theory (DFT) have been performed to study structural and vibrational properties of the free base, cationic, and hydrochloride species of narcotic tramadol agent in the gas phase and aqueous solution. In both media, B3LYP/6-31G* calculations were used while in solution, the self-consistent reaction field (SCRF) method together with the integral equation formalism variant polarised continuum (IEFPCM) and universal solvation model density (SMD) models have been employed because these models consider the solvent effects. The vibrational studies h

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39

"Vibrational Studies of Species Derived from Potent S(+) and R(-) Ecstasy Stimulant by Using Ab-initio Calculations and the SQM Approach." Biointerface Research in Applied Chemistry 10, no. 6 (2020): 6783–809. http://dx.doi.org/10.33263/briac106.67836809.

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B3LYP/6-311++G** calculations and the scaled quantum mechanical force field (SQMFF) approach have been used to study the structures and vibrational spectra of three species derived from potent S(+) and R(-) ecstasy stimulant. The complete vibrational assignments of free base, cationic, and hydrochloride species of both enantiomeric forms of ecstasy have been reported by using the normal internal coordinates and the experimental available attenuated total reflectance ATR-IR and FT-Raman spectra. SQM calculations predicted that the three species could be present in the IR spectrum of hydrochlori

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"Structural Study and Vibrational Assignments of Anticonvulsant Topiramate by using DFT calculations and Two Harmonic Force Fields." Biointerface Research in Applied Chemistry 11, no. 3 (2020): 9880–903. http://dx.doi.org/10.33263/briac113.98809903.

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B3LYP/6-311++G** calculations have been combined with the scaled quantum mechanical force field (SQMFF) methodology to study structural and vibrational properties of anticonvulsant topiramate (TPM) agent. The 123 vibration modes expected for TPM were completely assigned, considering two harmonic force fields. In one case, C2V symmetries were considered for both SO2 and NH2 groups, while in the other one C2V and C3V symmetries for the NH2 and SO3 groups, respectively. The calculated harmonic vibrational frequencies are consistent with the experimental IR and Raman spectra in the solid phase. Ve

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"DFT study of species derived from the narcotic antagonist naloxone." Biointerface Research in Applied Chemistry 10, no. 2 (2020): 5096–116. http://dx.doi.org/10.33263/briac102.096116.

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The functional hybrid B3LYP and the 6-31G* basis set have been employed to study the theoretical structures of free base, cationic and hydrochloride species of naloxone in gas phase and in aqueous solution. The SCRF methodology and the PCM method were used to optimize the species in solution while the solvation energies were computed with the universal solvation model. The harmonic force fields of three species in the two media were computed with the SQMFF methodology and the Molvib program while the complete vibrational assignments of bands observed in the experimental available ATR and Raman

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Yuliati Widiastuti, Indranila Kustarini Samsuria Judiono. "Aspek Molekuler Hubungan Asupan Zinc dan Selenium dengan Hemoglobin Glikosilasi pada Pasien Diabetes Mellitus Tipe 2." Journal of Biota 1, no. 1 (2016). http://dx.doi.org/10.24002/biota.v1i1.708.

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Diabetes mellitus (DM) adalah penyakit metabolik yang ditandai hiperglikemik kronis. HbA1c merupakan hasil pemeriksaan untuk melihat kontrol glikemik. Zinc dan Selenium merupakan faktor metaloenzim, berperan dalam mekanisme regulasi dan sintesis insulin. Penelitian ini bertujuan untuk mengeksplorasi hubungan antara Zinc dan Selenium dengan HbA1C pada pasien DMT2. Desain cross sectional terhadap pasien DMT2. Sampel berjumlah 108 orang pasien di beberapa Rumah sakit di Bandung dari tahun 2011 s/d 2013. Sampel dilakukan secara purposive sampling. Zinc dan Selenium dikumpulkan dengan Semi Quantita

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