Experimental and theoretical investigation on optoelectronic properties of organic NLO crystal; S-(4,6-dimethyl-2-pyrimidinyl) O-(p-methoxybenzyl) thiocarbonate.
Saved in:
| Title: | Experimental and theoretical investigation on optoelectronic properties of organic NLO crystal; S-(4,6-dimethyl-2-pyrimidinyl) O-(p-methoxybenzyl) thiocarbonate. |
|---|---|
| Authors: | Vidhya, D.1 (AUTHOR), Ramalingam, S.1 (AUTHOR) ramalingam.physics@gmail.com, Periandy, S.2 (AUTHOR) speriandy@yahoo.com, Aarthi, R.3 (AUTHOR) |
| Source: | Journal of Molecular Structure. Mar2020, Vol. 1204, pN.PAG-N.PAG. 1p. |
| Subjects: | Optical frequency conversion, Intermolecular forces, Molecular crystals, Crystals, Single crystals, Raman effect |
| Abstract: | In this systematic work, the Semi organic S-(4,6-dimethyl-2-pyrimidinyl) O-(p-methoxybenzyl) thiocarbonate single crystal was grown by slow evaporation method with high-quality non linear optical response. The crystal was characterized optically, spectroscopically and theoretically. The XRD parameters were evaluated and related crystal lattice (orthorhombic) and space group (P2 1 2 1 2 1) of molecule was validated. The least attractive dispersion forces of efficient Birefringence of crystal emphasized the second and third order optical harmonic frequency conversion. The optimized molecular setup in crystal array was viewed from the parametric calculations performed by B3LYP method. The charge orientation assignment in the molecular site driven by chemical potential was measured and the cause of polar scattering process was validated. The SHG and parametric oscillation coefficients were measured from which NLO activity performance (efficiency = I2ω = 15 X I2ω) was evaluated. The biaxial crystal characteristics were interpreted by dipole-dipole interactive dispersion process induced by molecular electrostatic potential field. The arrangement of electron path was identified and kinetics in the path by driving potential mechanism in the pyridine ring was studied. The modification of charge atmosphere in and around the molecules is monitored and the molecular kinematics was studied. The dipole moment and polarization activity of polar and non polar bonds in the material were confirmed by performing vibrational studies in various regions of IR and Raman spectra. The chemical energy restoring mechanism in various chemi-potential zones were determined and chemical reaction path in core and allied C of the molecule. In this systematic work, the Semi organic S-(4,6-dimethyl-2-pyrimidinyl) O-(p-methoxybenzyl) thiocarbonate single crystal was grown by slow evaporation method with high-quality non linear optical response. The crystal was characterized optically, spectroscopically and theoretically. The XRD parameters were evaluated and related crystal lattice (orthorhombic) and space group (P2 1 2 1 2 1) of molecule was validated. The least attractive dispersion forces of efficient Birefringence of crystal emphasized the second and third order optical harmonic frequency conversion. The optimized molecular setup in crystal array was viewed from the parametric calculations performed by B3LYP method. The charge orientation assignment in the molecular site driven by chemical potential was measured and the cause of polar scattering process was validated. Image 10279 • The NLO crystal; S-(4,6-dimethyl-2-pyrimidinyl) O-(p-methoxybenzyl) thiocarbonate crystal was fabricated. • The crystallographic, structural, chemical and biological properties were interpreted. • Asymmetrical dislocation of charge levels enabled the NLO hyper active process in the structure. • The UV–Visible transmission and absorption spectral pattern was analyzed to find the cause of NLO activity configuration. [ABSTRACT FROM AUTHOR] |
| Copyright of Journal of Molecular Structure is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) | |
| Database: | Engineering Source |
| FullText | Text: Availability: 0 |
|---|---|
| Header | DbId: egs DbLabel: Engineering Source An: 141320622 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
| IllustrationInfo | |
| Items | – Name: Title Label: Title Group: Ti Data: Experimental and theoretical investigation on optoelectronic properties of organic NLO crystal; S-(4,6-dimethyl-2-pyrimidinyl) O-(p-methoxybenzyl) thiocarbonate. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Vidhya%2C+D%2E%22">Vidhya, D.</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Ramalingam%2C+S%2E%22">Ramalingam, S.</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> ramalingam.physics@gmail.com</i><br /><searchLink fieldCode="AR" term="%22Periandy%2C+S%2E%22">Periandy, S.</searchLink><relatesTo>2</relatesTo> (AUTHOR)<i> speriandy@yahoo.com</i><br /><searchLink fieldCode="AR" term="%22Aarthi%2C+R%2E%22">Aarthi, R.</searchLink><relatesTo>3</relatesTo> (AUTHOR) – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Journal+of+Molecular+Structure%22">Journal of Molecular Structure</searchLink>. Mar2020, Vol. 1204, pN.PAG-N.PAG. 1p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Optical+frequency+conversion%22">Optical frequency conversion</searchLink><br /><searchLink fieldCode="DE" term="%22Intermolecular+forces%22">Intermolecular forces</searchLink><br /><searchLink fieldCode="DE" term="%22Molecular+crystals%22">Molecular crystals</searchLink><br /><searchLink fieldCode="DE" term="%22Crystals%22">Crystals</searchLink><br /><searchLink fieldCode="DE" term="%22Single+crystals%22">Single crystals</searchLink><br /><searchLink fieldCode="DE" term="%22Raman+effect%22">Raman effect</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: In this systematic work, the Semi organic S-(4,6-dimethyl-2-pyrimidinyl) O-(p-methoxybenzyl) thiocarbonate single crystal was grown by slow evaporation method with high-quality non linear optical response. The crystal was characterized optically, spectroscopically and theoretically. The XRD parameters were evaluated and related crystal lattice (orthorhombic) and space group (P2 1 2 1 2 1) of molecule was validated. The least attractive dispersion forces of efficient Birefringence of crystal emphasized the second and third order optical harmonic frequency conversion. The optimized molecular setup in crystal array was viewed from the parametric calculations performed by B3LYP method. The charge orientation assignment in the molecular site driven by chemical potential was measured and the cause of polar scattering process was validated. The SHG and parametric oscillation coefficients were measured from which NLO activity performance (efficiency = I2ω = 15 X I2ω) was evaluated. The biaxial crystal characteristics were interpreted by dipole-dipole interactive dispersion process induced by molecular electrostatic potential field. The arrangement of electron path was identified and kinetics in the path by driving potential mechanism in the pyridine ring was studied. The modification of charge atmosphere in and around the molecules is monitored and the molecular kinematics was studied. The dipole moment and polarization activity of polar and non polar bonds in the material were confirmed by performing vibrational studies in various regions of IR and Raman spectra. The chemical energy restoring mechanism in various chemi-potential zones were determined and chemical reaction path in core and allied C of the molecule. In this systematic work, the Semi organic S-(4,6-dimethyl-2-pyrimidinyl) O-(p-methoxybenzyl) thiocarbonate single crystal was grown by slow evaporation method with high-quality non linear optical response. The crystal was characterized optically, spectroscopically and theoretically. The XRD parameters were evaluated and related crystal lattice (orthorhombic) and space group (P2 1 2 1 2 1) of molecule was validated. The least attractive dispersion forces of efficient Birefringence of crystal emphasized the second and third order optical harmonic frequency conversion. The optimized molecular setup in crystal array was viewed from the parametric calculations performed by B3LYP method. The charge orientation assignment in the molecular site driven by chemical potential was measured and the cause of polar scattering process was validated. Image 10279 • The NLO crystal; S-(4,6-dimethyl-2-pyrimidinyl) O-(p-methoxybenzyl) thiocarbonate crystal was fabricated. • The crystallographic, structural, chemical and biological properties were interpreted. • Asymmetrical dislocation of charge levels enabled the NLO hyper active process in the structure. • The UV–Visible transmission and absorption spectral pattern was analyzed to find the cause of NLO activity configuration. [ABSTRACT FROM AUTHOR] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of Journal of Molecular Structure is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.) |
| PLink | https://search.ebscohost.com/login.aspx?direct=true&site=eds-live&db=egs&AN=141320622 |
| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1016/j.molstruc.2019.127527 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 1 StartPage: N.PAG Subjects: – SubjectFull: Optical frequency conversion Type: general – SubjectFull: Intermolecular forces Type: general – SubjectFull: Molecular crystals Type: general – SubjectFull: Crystals Type: general – SubjectFull: Single crystals Type: general – SubjectFull: Raman effect Type: general Titles: – TitleFull: Experimental and theoretical investigation on optoelectronic properties of organic NLO crystal; S-(4,6-dimethyl-2-pyrimidinyl) O-(p-methoxybenzyl) thiocarbonate. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Vidhya, D. – PersonEntity: Name: NameFull: Ramalingam, S. – PersonEntity: Name: NameFull: Periandy, S. – PersonEntity: Name: NameFull: Aarthi, R. IsPartOfRelationships: – BibEntity: Dates: – D: 15 M: 03 Text: Mar2020 Type: published Y: 2020 Identifiers: – Type: issn-print Value: 00222860 Numbering: – Type: volume Value: 1204 Titles: – TitleFull: Journal of Molecular Structure Type: main |
| ResultId | 1 |
