FT-IR and FT-Raman spectra, thermo dynamical behavior, HOMO and LUMO, UV, NLO properties, computed frequency estimation analysis and electronic structure calculations on α-bromotoluene

Govindarajan, M.; Periandy, S.; Carthigayen, K.

doi:10.1016/j.saa.2012.06.028

Cited by 156 publications

(60 citation statements)

References 26 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…In our present work C-C-H in-plane bending vibrations observed at 1263 cm -1 in FT-Raman spectrum and the predicted wavenumbers at 1356, 1287, 1286 and 1260cm -1 by DFT method. Mode.nos 78 and 93 has been identified as CH out-of plane bending vibration, which is good agreement with expected values [22].…”

Section: Cyclohexane Ring Vibrationssupporting

confidence: 88%

“…The C-H in-plane bending frequencies occur in the region 1300-1000 cm -1 . The out-of-plane bending vibrations are strongly coupled vibration and occur in the region 1000-750 cm -1 [22]. In our present work C-C-H in-plane bending vibrations observed at 1263 cm -1 in FT-Raman spectrum and the predicted wavenumbers at 1356, 1287, 1286 and 1260cm -1 by DFT method.…”

Section: Cyclohexane Ring Vibrationssupporting

confidence: 55%

See 1 more Smart Citation

Structural and Vibrational Studies (FT-IR, FT-Raman) of Voglibose Using DFT Calculation

Solaichamy

Karpagam

2016

ILCPA

View full text Add to dashboard Cite

ABSTRACT. In the present study, we report on the Molecular structure and infrared (IR) and FTRaman studies of Voglibose (VGB) as well as by calculations based on the density functional theory (DFT) approach; utilizing B3LYP/6-31G(d,p) basis set. The targeted interpretation of the vibrational spectra intended to the basis of calculated potential energy distribution matrix (PED) utilizing VEDA4 program. Stability of the molecule arising from hyperconjugative interactions and charge delocalization was studied using natural bond orbital (NBO) analysis. The results show that change in electron density in the σ * and π * antibonding orbitals and E 2 energies confirm the occurrence of intramolecular charge transfer within the molecule. The UV-Visible and NMR spectral analysis were reported by using TD-DFT and gauge GIAO approach respectively and their chemical shifts related to TMS were compared. The lowering of HOMO and LUMO energy gap appears to be the cause for its enhanced charge transfer interactions. Besides, molecular electrostatic potential (MEP) analysis was reported. Due to different potent biological properties, the molecular docking results are also reported.

show abstract

Section: Cyclohexane Ring Vibrationssupporting

confidence: 88%

Section: Cyclohexane Ring Vibrationssupporting

confidence: 55%

Structural and Vibrational Studies (FT-IR, FT-Raman) of Voglibose Using DFT Calculation

Solaichamy

Karpagam

2016

ILCPA

View full text Add to dashboard Cite

show abstract

“…This also predicts the nature of electrophiles and nucleophiles at the atom where the HOMO and LUMO are stronger. 34 The energy gaps of the compounds 1 and 2 were calculated using B3LYP/ 6-311G(d,p) level (Figure 4). For both compounds, highest electron density lies mainly on the oxazol-5-one ring and on (diethylamino)benzylidene moiety.…”

Section: Frontier Molecular Orbitalsmentioning

confidence: 99%

Spectroscopic, Structural and Density Functional Theory (DFT) Studies of Two Oxazol-5-one Derivatives

Nazlı

Celepci²,

Yakalı³

et al. 2018

ACSi

View full text Add to dashboard Cite

In this study, two oxazol-5-one derivatives, C 20 H 20 N 2 O 2 (1) and C 21 H 22 N 2 O 2 (2), were synthesized by getting condensed p-N,N-diethylaminobenzaldehyde with two presented hippuric acid derivatives and in further studies they were analysed spectrochemically. Molecular and crystal structures of the compounds were determined by single-crystal X-ray diffraction and the results revealed that the molecular packing of the crystal structures were stabilized by weak intraand intermolecular interactions also with C-O•••π, C-H•••π and π•••π stacking interactions. Computational studies were also performed using DFT method at B3LYP/6-311G(d,p) level of theory. Vibrational modes and chemical shifts were calculated and compared with the experimental data. In addition, frontier molecular orbitals and molecular electrostatic potential surfaces were simulated. The calculated results show that the optimized geometries can well reproduce the crystal structure. Purpose of this study was to survey the effects of the reactants, which were condensed with each other to produce oxazol-5-one, upon the characteristic properties and crystal forms of the final oxazol-5-one.

show abstract

“…-33 esu) dönüştürülmüştür (Govindarajan et al, 2012 C-NMR kimyasal kayma dağerleri B3LYP/6-311G++(d,p) (DMSO) ve HF/6-311G++(d,p) (DMSO) metodlarına göre incelenen bileşik için hesaplanan ve deneysel olarak elde edilen değerler arasında bir uyum görülmüştür. İlavaten, optimizasyon sonucu elde edilen minimum enerjili geometrik yapıdan, molekülün bağ uzunlukları ve bağ açıları belirlenmiştir.…”

Section: -N-formilaminotiyofenolunclassified

2-N-Formilaminotiyofenol Bileşiğinin Spektroskopik Karakterizasyonu, Elektronik ve Çizgisel Olmayan Optik Özellikleri

Akyıldırım¹,

Beytur²,

Kardaş³

et al. 2018

Iğdır Üniversitesi Fen Bilimleri Enstitüsü Dergisi

View full text Add to dashboard Cite

ÖZET: Bu çalışmada, 2-N-formilaminotiyofenol bileşiğinin teorik spektroskopik özellikleri incelenerek bazı deneysel verilerle mukayese edilmiştir. Bu amaçla, öncelikle çalışılan bileşik B3LYP, HF yöntemleri ve 6-311G++(d,p) temel seti kullanılarak optimize edilmiştir. Elde edilen optimize yapı yardımıyla GIAO metoduna göre 1 H-NMR ve 13 C-NMR kimyasal kayma değerleri Gaussian G09W programı vasıtasıyla gaz fazında hesaplanmıştır. δ exp=a+b. δ calc. eşitliğine göre teorik değerler ile deneysel veriler SigmaPlot programı kullanılarak grafiğe geçirilmiştir. Elde edilen sonuçlara göre teorik verilerin deneysel verilerle uyumlu oldukları görülmüştür. Çalışmanın teorik kısmında ayrıca, aynı metodlar ve temel set kullanılarak sentezlenen bileşiğin IR frekans değerleri hesaplanmış, bulunan değerler belirli uyum faktörleri ile çarpılmıştır. Teorik infrared spektrumları HF ve B3LYP yöntemlerine göre elde edilmiştir. UV-vis değerleri de etanollü ortamda teorik olarak hesaplanmıştır. İlaveten, molekülün bağ uzunlukları, bağ açıları, Mulliken atomik yükleri, HOMO-LUMO enerjileri, dipol momentleri, toplam enerjileri, iyonlaşma potansiyeli, elektron ilgisi, moleküler yumuşaklık, moleküler sertlik ve elektronegatifliği aynı metodlar ve aynı set kullanılarak hesaplanmıştır. Son olarak, ilgili bileşiğin, çizgisel olmayan optik özellikleri; tek nokta enerji hesabında polar hesapları yapılarak polarizebiliteleri, hiperpolarizebilite değerleri hesaplanmıştır.Anahtar Kelimeler: B3LYP, GIAO, HF, tiyofenol polarizebilite, hiperpolarizebilite ABSTRACT: In this study, the characterization 2-N-formylaminothiophenol has been carried out by quantum chemical method and vibrational spectral techniques. For this purpose, firstly studied compound has been optimized using B3LYP and HF method 6-311G++(d,p) the basic set). The values calculated IR frequencies using the same methods and the basic set of 2-formylaminothiophenol were calculated using Gaussian 09W computer program in gas phase. The founded values are multiplied by appropriate adjustment factors. Theoretical infrared spectrums were obtained according to HF and B3LYP methods. Ved4f program was used for theoretically identification of calculated IR data. Also, 13 C-NMR and 1 H-NMR chemical shift values according to the method GIAO by obtained optimized structure were calculated in DMSO solvent. Theoretically and experimentally obtained values according to exp=a+b. δ calc Eq. were plotted by the SigmaPlot program. In the theoretical part of the study, UVvis values in ethanol were theoretically calculated using Time Dependent-Density Functional Theory (TD-DFT). Additionally, the title compound was found bond angles, bond lengths, the dipole moments, mulliken charges, HOMO-LUMO energy, total energy of the molecule, ionization potential, electron affinity, molecular softness, molecular hardness and electronegativity. Finally, non-linear optical properties of the relevant compound; polarity calculations were made in single point energy calculation, and the polarizability, hyperpolarizability v...

show abstract

FT-IR and FT-Raman spectra, thermo dynamical behavior, HOMO and LUMO, UV, NLO properties, computed frequency estimation analysis and electronic structure calculations on α-bromotoluene

Cited by 156 publications

References 26 publications

Structural and Vibrational Studies (FT-IR, FT-Raman) of Voglibose Using DFT Calculation

Structural and Vibrational Studies (FT-IR, FT-Raman) of Voglibose Using DFT Calculation

Spectroscopic, Structural and Density Functional Theory (DFT) Studies of Two Oxazol-5-one Derivatives

2-N-Formilaminotiyofenol Bileşiğinin Spektroskopik Karakterizasyonu, Elektronik ve Çizgisel Olmayan Optik Özellikleri

Contact Info

Product

Resources

About