Spectroscopic investigations of 2,5-Difluoronitrobenzene using Hartree-Fock (HF) and density functional theory (DFT) calculations

Saravanan, S.; Sankar, Anjali; Parimala, K.

doi:10.1016/j.molstruc.2016.03.018

Cited by 11 publications

(6 citation statements)

References 43 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The ring torsions have been assigned in the region at below 800 cm -1 which is discussed in present paper referred by earlier reports 24 . The IR and Raman spectra peak observe in the region at 701, 666 cm -1 and 708, 484 cm -1 , respectively.…”

Section: Cccc Torsional Vibrationssupporting

confidence: 55%

“…The thirteen stretching (mode no. 9,11,15,16,19,21,23,24,26,28,30,34,35,36) carbon vibrations slouch in the region 400-2300 cm -1 and thirteen bending of vibrations slouch above the region 1300 cm -1 23 . From the research, the six similar carbon bonding can produce benzene the same time that ring vibrating the seven C-C stretching modes are scanned through FTIR in the region at 2222, 1649 …”

Section: C-c and C-c-c Vibrationsmentioning

confidence: 99%

See 1 more Smart Citation

Theoretical Spectroscopic and Second Harmonic Generations Studies of 5–Fluoro-2-Methyl Benzonitrile

Kumar¹,

Raman²

2017

Orient. J. Chem

View full text Add to dashboard Cite

5-fluoro-2-methylbenzonitrile (5F2MLBN), a novel molecule has been reported after mutually experimental and theoretical approaches on molecular atomic structure, vibrational spectra, non-linear optics (NLO) properties. The FT-IR (400-4000 cm -1 ) and FT-Raman spectra (50-3500 cm -1 ) of 5F2MLBN were recorded. The density functional HF methods with three higher basis sets were determined the molecular geometry, harmonic vibrational frequencies and bonding features of 5F2MLBN in the ground state. Finally, spectra of the title compound have good complement while compared with the calculation results were applied to simulate infrared and Raman spectra.

show abstract

Section: Cccc Torsional Vibrationssupporting

confidence: 55%

Section: C-c and C-c-c Vibrationsmentioning

confidence: 99%

Theoretical Spectroscopic and Second Harmonic Generations Studies of 5–Fluoro-2-Methyl Benzonitrile

Kumar¹,

Raman²

2017

Orient. J. Chem

View full text Add to dashboard Cite

show abstract

“…Natural bond orbital (NBO) analysis gives the information about nature of hydrogen bonding and interaction among bonds, and also gives information about transfer or conjugative interactions of molecular systems. 25,35,36 In addition, it gives essential information on the interactions of donor and accepter orbitals of molecules which enable the assessment of intra and intermolecular interactions. This is carried out by considering all possible interactions between lled and empty NBOs and calculating their energy importance by second order perturbation theory.…”

Section: Natural Bond Orbital (Nbo) Analysismentioning

confidence: 99%

Structural, electronic and optical properties of 2,5-dichloro-p-xylene: experimental and theoretical calculations using DFT method

Venkatesh

Govindaraju²,

Kamal³

et al. 2017

RSC Adv.

View full text Add to dashboard Cite

show abstract

“…Initially, the chemical structure has been geometrically optimized using Argus Lab to attain minimum potential and lowest free energy by geometry convergence function. The calculations were based on Hartree-Fock (HF calculation method) 25 . After the initial steps of geometry optimization, the minimized structures were administered with ZINDO 26 (Zerner’s Intermediate Neglect of Differential Overlap) CI (Configuration Interaction) method to calculate the UV-Vis electronic absorption spectra of the molecules.…”

Section: Methodsmentioning

confidence: 99%

Intrinsic molecular insights to enhancement of biogas production from kitchen refuse using alkaline-microwave pretreatment

Singh

Verma

Ojha

et al. 2019

Sci Rep

View full text Add to dashboard Cite

The current study analyzed and optimized the concentration of NaOH for alkaline pretreatment of kitchen refuse for biogas production. Also, the benefits of microwave assistance in enhanced biogasification of kitchen refuse were evaluated. The TS, VS and structural changes were compared using standard experimental techniques. Molecular dynamics was investigated for the molecular level changes leading to higher biogasification in NaOHmicrowave combined pretreatment. The methane and biogas yields were calculated to validate the benefits of microwave assistance in efficient biogasification. The NaOH-microwave combined pretreatment showed higher VS production. Microwave treatment degraded and removed lignin more efficiently. Molecular dynamics studies revealed the induction of configurational instability in lignin and cellulose molecules with variable temperatures. The methane and biogas production increased with 6% NaOH concentration, and decreased at higher NaOH concentration till 10%. Microwave assistance declined the required NaOH concentration further to 4%. Thus, as compared to 6% NaOH concentration required for an efficient pretreatment, the kitchen refuse was efficiently pretreated with 4% NaOH concentration when combined with a 30 min duration microwaving. The experimental and computational data provided a detailed analysis proposing an optimized, novel and promising method to pretreat kitchen refuse for efficient and enhanced biogas production.

show abstract

Spectroscopic investigations of 2,5-Difluoronitrobenzene using Hartree-Fock (HF) and density functional theory (DFT) calculations

Cited by 11 publications

References 43 publications

Theoretical Spectroscopic and Second Harmonic Generations Studies of 5–Fluoro-2-Methyl Benzonitrile

Theoretical Spectroscopic and Second Harmonic Generations Studies of 5–Fluoro-2-Methyl Benzonitrile

Structural, electronic and optical properties of 2,5-dichloro-p-xylene: experimental and theoretical calculations using DFT method

Intrinsic molecular insights to enhancement of biogas production from kitchen refuse using alkaline-microwave pretreatment

Contact Info

Product

Resources

About