Synthesis and mesomorphic investigation of calamitic liquid crystalline system ethyl-[4-(4′-decyloxy)benzoyloxy]-benzoate (4-EDBB): A temperature dependent micro-Raman study and DFT calculations

Nandi, Rajib; Vikram, K.; Singh, Sachin Kumar; Singh, Bhanu Pratap; Singh, Ranjan K.

doi:10.1016/j.vibspec.2013.09.002

Cited by 23 publications

(3 citation statements)

References 25 publications

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“…The observed lower shift in the carbonyl group suggest the formation of a C=O···H type network with the neighboring moiety, and confirmed the presence of intermolecular H-bonding. [18][19][20] The CC stretching vibrations of ring R4 is observed at 1638 and 1646 cm -1 in IR and Raman spectra, respectively. CH in-plane bending vibrations are observed in a wide range from 1515 to 1093 cm -1 .…”

Section: Vibrational Assignmentsmentioning

confidence: 99%

Conformational Study and Vibrational Spectroscopic (FT-IR and FT-Raman) Analysis of an Alkaloid-Borreverine Derivative

Singh

Karthick

et al. 2017

ANAL. SCI.

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In the present work, structural and spectroscopic investigations were carried out on a borreverine derivative. Borreverine is a class of alkaloid as well a natural antimalarial drug extracted from Borreria verticillata. With the aim of finding possible conformers, a detailed conformational analysis of a borreverine derivative was conducted utilizing density functional theory employing the B3LYP/6-31G(d,p) method. The crystallographic geometry was used for full geometry optimization, followed by a conformational analysis. The conformational investigation predicted the most stable conformer (conformer I), which was further compared with the initial crystallographic geometry (conformer V). The geometry optimization, vibrational frequency, and intensity of these two conformers (I and V) were calculated in the ground state using density functional theory with the B3LYP functional and 6-31G(d,p) basis set. The spectroscopic investigation was conducted using Fourier transform infrared (FT-IR) and Fourier transform Raman (FT-Raman) techniques. Tentative vibrational assignments of some selective modes were presented utilizing the observed FT-IR, FT-Raman, and calculated spectra. The scaled and observed wavenumbers were found to be in good agreement. The molecular electrostatic potential was computed and plotted so as to elucidate the reactive sites of the molecule. Natural bond orbital studies were performed to investigate the intramolecular charge transfer that results in molecular stability.

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Section: Vibrational Assignmentsmentioning

confidence: 99%

Conformational Study and Vibrational Spectroscopic (FT-IR and FT-Raman) Analysis of an Alkaloid-Borreverine Derivative

Singh

Karthick

et al. 2017

ANAL. SCI.

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“…This region is extremely sensitive and provides a clear picture of the molecular structural transformation at the phase transitions [25] and [26]. The title molecule 12O(OH)2MA8 consists of four phenyl rings linked with azo-ester-imine linkages that favor the formation of inter or intramolecular hydrogen bonding [27].…”

Section: The Analysis Of Region 1060-1160 CM à1mentioning

confidence: 99%

“…This also supports changes in conformation of the molecule around the C6-O55-C8 bond of the ester group between the phenyl rings is the characteristic of Cr ! SmC transition [25]. On release of hydrogen bonding, torsional rotation takes place to achieve stable configuration.…”

Section: The Analysis Of Region 1550-1800 CM à1mentioning

confidence: 99%

Study of phase transitions in a bent-core liquid crystal probed by infrared spectroscopy

Singh

Srivastava

et al. 2016

Vibrational Spectroscopy

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Molecular approach to phase transitions in a calamitic ester substituted aroylhydrazone liquid crystal

Nandi

Singh

et al. 2016

J Raman Spectroscopy

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Temperature dependent Raman and X-ray diffraction studies of a calamitic ester substituted aryolhydrazone liquid crystal (LC) system; N-[4-(4 -decyloxy)benzoyloxy benzylidene]-N -[4 -decyloxybenzoyl]hydrazine (DB2H) have been performed to investigate the molecular arrangement and intermolecular interaction environment in LC phase. X-ray diffraction study with the help of density functional theoretical study gives the information of molecular tilt angle in SmC layer. Prominent Raman signatures of crystal I → crystal II, crystal II → SmC and SmC → Isotropic phase transitions were identified in terms of changes in peak position and linewidth as well as Raman intensity. Analysis of Raman marker bands gives evidence of residual intermolecular hydrogen bonds between amide groups responsible for tilting arrangement in SmC phase.

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Synthesis and mesomorphic investigation of calamitic liquid crystalline system ethyl-[4-(4′-decyloxy)benzoyloxy]-benzoate (4-EDBB): A temperature dependent micro-Raman study and DFT calculations

Cited by 23 publications

References 25 publications

Conformational Study and Vibrational Spectroscopic (FT-IR and FT-Raman) Analysis of an Alkaloid-Borreverine Derivative

Conformational Study and Vibrational Spectroscopic (FT-IR and FT-Raman) Analysis of an Alkaloid-Borreverine Derivative

Study of phase transitions in a bent-core liquid crystal probed by infrared spectroscopy

Molecular approach to phase transitions in a calamitic ester substituted aroylhydrazone liquid crystal

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