Synthesis, growth and computational studies on vanillin nicotinamide single crystals
Vanillin nicotinamide (VN) has been grown by the slow evaporation method using ethanol solvent. The structural parameters and crystalline nature occurring in the crystal were analyzed by X-ray diffraction techniques. The functional groups and vibrational modes were analyzed by spectral studies. The...
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| Veröffentlicht in: | Applied physics. A, Materials science & processing Materials science & processing, 2021-07, Vol.127 (7), Article 544 |
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| creator | Buvaneswari, M. Santhakumari, R. Jayasree, R. Sagadevan, Suresh |
| description | Vanillin nicotinamide (VN) has been grown by the slow evaporation method using ethanol solvent. The structural parameters and crystalline nature occurring in the crystal were analyzed by X-ray diffraction techniques. The functional groups and vibrational modes were analyzed by spectral studies. The optical absorption property of the VN crystal was analyzed using Ultraviolet–visible spectrophotometer. Thermal stability of the grown crystal was performed through thermogravimetric analysis/differential thermal analysis. The Fourier transform infrared spectrum of VN in solid-phase was recorded in order to identify the functional groups. Density functional theory computations were used by B3LYP/6–3-21G (
d
,
P
) as a standard basis set to optimize molecular geometry. The highest occupied molecular orbital (HOMO)- lowest-unoccupied molecular orbital (LUMO) energy gap and natural bond orbital of the grown VN crystal were examined using the B3LYP/3-21G (
d
,
p
) basis set. |
| doi_str_mv | 10.1007/s00339-021-04691-7 |
| format | Article |
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d
,
P
) as a standard basis set to optimize molecular geometry. The highest occupied molecular orbital (HOMO)- lowest-unoccupied molecular orbital (LUMO) energy gap and natural bond orbital of the grown VN crystal were examined using the B3LYP/3-21G (
d
,
p
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d
,
P
) as a standard basis set to optimize molecular geometry. The highest occupied molecular orbital (HOMO)- lowest-unoccupied molecular orbital (LUMO) energy gap and natural bond orbital of the grown VN crystal were examined using the B3LYP/3-21G (
d
,
p
) basis set.</description><subject>Applied physics</subject><subject>Characterization and Evaluation of Materials</subject><subject>Condensed Matter Physics</subject><subject>Crystal growth</subject><subject>Crystal structure</subject><subject>Crystals</subject><subject>Density functional theory</subject><subject>Differential thermal analysis</subject><subject>Differential thermogravimetric analysis</subject><subject>Energy gap</subject><subject>Ethanol</subject><subject>Fourier transforms</subject><subject>Functional groups</subject><subject>Infrared analysis</subject><subject>Machines</subject><subject>Manufacturing</subject><subject>Materials science</subject><subject>Molecular orbitals</subject><subject>Nanotechnology</subject><subject>Nicotinamide</subject><subject>Optical and Electronic Materials</subject><subject>Optical properties</subject><subject>Physics</subject><subject>Physics and Astronomy</subject><subject>Processes</subject><subject>Single crystals</subject><subject>Solid phases</subject><subject>Stability analysis</subject><subject>Surfaces and Interfaces</subject><subject>Thermal stability</subject><subject>Thermogravimetric analysis</subject><subject>Thin Films</subject><subject>Vanillin</subject><issn>0947-8396</issn><issn>1432-0630</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2021</creationdate><recordtype>article</recordtype><recordid>eNp9kE1LAzEYhIMoWKt_wFPAq9F87WZzlOIXFDxYzyFNsm3KNqlJVum_N1rBm-9leGFmGB4ALgm-IRiL24wxYxJhShDmrSRIHIEJ4Ywi3DJ8DCZYcoE6JttTcJbzBtfjlE7A4nUfytpln6_hKsXPsoY6WGjidjcWXXwMeoC5jNa7DGOAHzr4YfABBm9i8UFvvXUw-7AaHDRpn4se8jk46au4i1-dgreH-8XsCc1fHp9nd3NkKJcFSbLs9LLreiuoIML0xBq57LvOciuMYaKxfStbI0hj25a6Xmvd0r4jhktWXzYFV4feXYrvo8tFbeKY6uKsaMNZBcG6prrowWVSzDm5Xu2S3-q0VwSrb3rqQE9VeuqHnhI1xA6hXM1h5dJf9T-pL_sYdGE</recordid><startdate>20210701</startdate><enddate>20210701</enddate><creator>Buvaneswari, M.</creator><creator>Santhakumari, R.</creator><creator>Jayasree, R.</creator><creator>Sagadevan, Suresh</creator><general>Springer Berlin Heidelberg</general><general>Springer Nature B.V</general><scope>AAYXX</scope><scope>CITATION</scope><orcidid>https://orcid.org/0000-0003-0393-7344</orcidid></search><sort><creationdate>20210701</creationdate><title>Synthesis, growth and computational studies on vanillin nicotinamide single crystals</title><author>Buvaneswari, M. ; Santhakumari, R. ; Jayasree, R. ; Sagadevan, Suresh</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c249t-91b8ab88fd72717cf1dc9bf88d4d7cc375df696c715d662efaaa62f81c4932ef3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2021</creationdate><topic>Applied physics</topic><topic>Characterization and Evaluation of Materials</topic><topic>Condensed Matter Physics</topic><topic>Crystal growth</topic><topic>Crystal structure</topic><topic>Crystals</topic><topic>Density functional theory</topic><topic>Differential thermal analysis</topic><topic>Differential thermogravimetric analysis</topic><topic>Energy gap</topic><topic>Ethanol</topic><topic>Fourier transforms</topic><topic>Functional groups</topic><topic>Infrared analysis</topic><topic>Machines</topic><topic>Manufacturing</topic><topic>Materials science</topic><topic>Molecular orbitals</topic><topic>Nanotechnology</topic><topic>Nicotinamide</topic><topic>Optical and Electronic Materials</topic><topic>Optical properties</topic><topic>Physics</topic><topic>Physics and Astronomy</topic><topic>Processes</topic><topic>Single crystals</topic><topic>Solid phases</topic><topic>Stability analysis</topic><topic>Surfaces and Interfaces</topic><topic>Thermal stability</topic><topic>Thermogravimetric analysis</topic><topic>Thin Films</topic><topic>Vanillin</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Buvaneswari, M.</creatorcontrib><creatorcontrib>Santhakumari, R.</creatorcontrib><creatorcontrib>Jayasree, R.</creatorcontrib><creatorcontrib>Sagadevan, Suresh</creatorcontrib><collection>CrossRef</collection><jtitle>Applied physics. A, Materials science & processing</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Buvaneswari, M.</au><au>Santhakumari, R.</au><au>Jayasree, R.</au><au>Sagadevan, Suresh</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Synthesis, growth and computational studies on vanillin nicotinamide single crystals</atitle><jtitle>Applied physics. A, Materials science & processing</jtitle><stitle>Appl. Phys. A</stitle><date>2021-07-01</date><risdate>2021</risdate><volume>127</volume><issue>7</issue><artnum>544</artnum><issn>0947-8396</issn><eissn>1432-0630</eissn><abstract>Vanillin nicotinamide (VN) has been grown by the slow evaporation method using ethanol solvent. The structural parameters and crystalline nature occurring in the crystal were analyzed by X-ray diffraction techniques. The functional groups and vibrational modes were analyzed by spectral studies. The optical absorption property of the VN crystal was analyzed using Ultraviolet–visible spectrophotometer. Thermal stability of the grown crystal was performed through thermogravimetric analysis/differential thermal analysis. The Fourier transform infrared spectrum of VN in solid-phase was recorded in order to identify the functional groups. Density functional theory computations were used by B3LYP/6–3-21G (
d
,
P
) as a standard basis set to optimize molecular geometry. The highest occupied molecular orbital (HOMO)- lowest-unoccupied molecular orbital (LUMO) energy gap and natural bond orbital of the grown VN crystal were examined using the B3LYP/3-21G (
d
,
p
) basis set.</abstract><cop>Berlin/Heidelberg</cop><pub>Springer Berlin Heidelberg</pub><doi>10.1007/s00339-021-04691-7</doi><orcidid>https://orcid.org/0000-0003-0393-7344</orcidid></addata></record> |
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| subjects | Applied physics Characterization and Evaluation of Materials Condensed Matter Physics Crystal growth Crystal structure Crystals Density functional theory Differential thermal analysis Differential thermogravimetric analysis Energy gap Ethanol Fourier transforms Functional groups Infrared analysis Machines Manufacturing Materials science Molecular orbitals Nanotechnology Nicotinamide Optical and Electronic Materials Optical properties Physics Physics and Astronomy Processes Single crystals Solid phases Stability analysis Surfaces and Interfaces Thermal stability Thermogravimetric analysis Thin Films Vanillin |
| title | Synthesis, growth and computational studies on vanillin nicotinamide single crystals |
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