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Spectroscopic analysis (FT-IR/FT-Raman), electronic (UV-visible), NMR and docking on 4-methoxyphenylboronic acid (4MPBA) by DFT calculation
A DFT (B3LYP) method with a 6-311 + G(d,p) basis set has been used for the geometric parameters NMR and UV-Vis analysis and for vibrational analysis of the 4-Methoxyphenylboronic acid (4MPBA). In the region of 4000-400cm −1 and 3500-100cm −1 , respectively, experimental FT-IR and FT-Raman were obtai...
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| Published in: | Molecular Crystals and Liquid Crystals 2023-04, Vol.755 (1), p.23-40 |
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| Main Authors: | , , , |
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| cites | cdi_FETCH-LOGICAL-c338t-838bdd6c0babe62635f2714e67de6e0a9754c781533a85adde5f6ff34b5fae743 |
| container_end_page | 40 |
| container_issue | 1 |
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| container_title | Molecular Crystals and Liquid Crystals |
| container_volume | 755 |
| creator | Sundari, S. Muthuraja, A. Chandra, S. Rajkumar, P. |
| description | A DFT (B3LYP) method with a 6-311 + G(d,p) basis set has been used for the geometric parameters NMR and UV-Vis analysis and for vibrational analysis of the 4-Methoxyphenylboronic acid (4MPBA). In the region of 4000-400cm
−1
and 3500-100cm
−1
, respectively, experimental FT-IR and FT-Raman were obtained. The thermodynamic and energy of HOMO and LUMO were also presented. The chemical shifts of NMR
1
H &
13
C were compared with experimental data and calculated using the Gauge Independent Atomic Orbital (GIAO) method. Furthermore, the natural bond orbital (NBO) analysis was carried out in order to have an Intramolecular Charge Transfer (ICT) with the molecule. |
| doi_str_mv | 10.1080/15421406.2022.2100965 |
| format | article |
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−1
and 3500-100cm
−1
, respectively, experimental FT-IR and FT-Raman were obtained. The thermodynamic and energy of HOMO and LUMO were also presented. The chemical shifts of NMR
1
H &
13
C were compared with experimental data and calculated using the Gauge Independent Atomic Orbital (GIAO) method. Furthermore, the natural bond orbital (NBO) analysis was carried out in order to have an Intramolecular Charge Transfer (ICT) with the molecule.</description><identifier>ISSN: 1542-1406</identifier><identifier>EISSN: 1563-5287</identifier><identifier>EISSN: 1527-1943</identifier><identifier>DOI: 10.1080/15421406.2022.2100965</identifier><language>eng</language><publisher>Philadelphia: Taylor & Francis</publisher><subject>C NMR ; Charge transfer ; docking and antibacterial activity ; Fourier transforms ; FT-IR ; FT-Raman ; H ; HOMO - LUMO ; Infrared spectroscopy ; Mathematical analysis ; Molecular orbitals ; NMR ; Nuclear magnetic resonance ; UV-visible analysis</subject><ispartof>Molecular Crystals and Liquid Crystals, 2023-04, Vol.755 (1), p.23-40</ispartof><rights>2022 Taylor & Francis Group, LLC 2022</rights><rights>2022 Taylor & Francis Group, LLC</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c338t-838bdd6c0babe62635f2714e67de6e0a9754c781533a85adde5f6ff34b5fae743</citedby><cites>FETCH-LOGICAL-c338t-838bdd6c0babe62635f2714e67de6e0a9754c781533a85adde5f6ff34b5fae743</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,780,784,27924,27925</link.rule.ids></links><search><creatorcontrib>Sundari, S.</creatorcontrib><creatorcontrib>Muthuraja, A.</creatorcontrib><creatorcontrib>Chandra, S.</creatorcontrib><creatorcontrib>Rajkumar, P.</creatorcontrib><title>Spectroscopic analysis (FT-IR/FT-Raman), electronic (UV-visible), NMR and docking on 4-methoxyphenylboronic acid (4MPBA) by DFT calculation</title><title>Molecular Crystals and Liquid Crystals</title><description>A DFT (B3LYP) method with a 6-311 + G(d,p) basis set has been used for the geometric parameters NMR and UV-Vis analysis and for vibrational analysis of the 4-Methoxyphenylboronic acid (4MPBA). In the region of 4000-400cm
−1
and 3500-100cm
−1
, respectively, experimental FT-IR and FT-Raman were obtained. The thermodynamic and energy of HOMO and LUMO were also presented. The chemical shifts of NMR
1
H &
13
C were compared with experimental data and calculated using the Gauge Independent Atomic Orbital (GIAO) method. Furthermore, the natural bond orbital (NBO) analysis was carried out in order to have an Intramolecular Charge Transfer (ICT) with the molecule.</description><subject>C NMR</subject><subject>Charge transfer</subject><subject>docking and antibacterial activity</subject><subject>Fourier transforms</subject><subject>FT-IR</subject><subject>FT-Raman</subject><subject>H</subject><subject>HOMO - LUMO</subject><subject>Infrared spectroscopy</subject><subject>Mathematical analysis</subject><subject>Molecular orbitals</subject><subject>NMR</subject><subject>Nuclear magnetic resonance</subject><subject>UV-visible analysis</subject><issn>1542-1406</issn><issn>1563-5287</issn><issn>1527-1943</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2023</creationdate><recordtype>article</recordtype><recordid>eNp9kNtuEzEQhlcIJErhEZAscZNKbOqznTtKaUqlFlBIubW8PlAXx17sTWGfoS_dDWlvuZkZab5_pPma5i2CcwQlPEaMYkQhn2OI8RwjCBecPWsOEOOkZViK57uZ4nYHvWxe1XoLIaYCyYPm_nvvzFByNbkPBuik41hDBbPlur1YHU91pTc6Hb0HLv4D00TNrn-0d6GGLrpp8eVqNeUssNn8CuknyAnQduOGm_x37G9cGmOX9zltggUzevXt48kR6EbwabkGRkezjXoIOb1uXngdq3vz2A-b6-XZ-vRze_n1_OL05LI1hMihlUR21nIDO905jjlhHgtEHRfWcQf1QjBqhESMEC2ZttYxz70ntGNeO0HJYfNuf7cv-ffW1UHd5m2ZPq8KiwUSklFJJortKTPZqcV51Zew0WVUCKqdd_XkXe28q0fvU-7DPheSz2Wj_-QSrRr0GHPxRScTqiL_P_EAqDGIeg</recordid><startdate>20230413</startdate><enddate>20230413</enddate><creator>Sundari, S.</creator><creator>Muthuraja, A.</creator><creator>Chandra, S.</creator><creator>Rajkumar, P.</creator><general>Taylor & Francis</general><general>Taylor & Francis Ltd</general><scope>AAYXX</scope><scope>CITATION</scope><scope>7SP</scope><scope>7U5</scope><scope>8FD</scope><scope>L7M</scope></search><sort><creationdate>20230413</creationdate><title>Spectroscopic analysis (FT-IR/FT-Raman), electronic (UV-visible), NMR and docking on 4-methoxyphenylboronic acid (4MPBA) by DFT calculation</title><author>Sundari, S. ; Muthuraja, A. ; Chandra, S. ; Rajkumar, P.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c338t-838bdd6c0babe62635f2714e67de6e0a9754c781533a85adde5f6ff34b5fae743</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2023</creationdate><topic>C NMR</topic><topic>Charge transfer</topic><topic>docking and antibacterial activity</topic><topic>Fourier transforms</topic><topic>FT-IR</topic><topic>FT-Raman</topic><topic>H</topic><topic>HOMO - LUMO</topic><topic>Infrared spectroscopy</topic><topic>Mathematical analysis</topic><topic>Molecular orbitals</topic><topic>NMR</topic><topic>Nuclear magnetic resonance</topic><topic>UV-visible analysis</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Sundari, S.</creatorcontrib><creatorcontrib>Muthuraja, A.</creatorcontrib><creatorcontrib>Chandra, S.</creatorcontrib><creatorcontrib>Rajkumar, P.</creatorcontrib><collection>CrossRef</collection><collection>Electronics & Communications Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>Technology Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><jtitle>Molecular Crystals and Liquid Crystals</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Sundari, S.</au><au>Muthuraja, A.</au><au>Chandra, S.</au><au>Rajkumar, P.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Spectroscopic analysis (FT-IR/FT-Raman), electronic (UV-visible), NMR and docking on 4-methoxyphenylboronic acid (4MPBA) by DFT calculation</atitle><jtitle>Molecular Crystals and Liquid Crystals</jtitle><date>2023-04-13</date><risdate>2023</risdate><volume>755</volume><issue>1</issue><spage>23</spage><epage>40</epage><pages>23-40</pages><issn>1542-1406</issn><eissn>1563-5287</eissn><eissn>1527-1943</eissn><abstract>A DFT (B3LYP) method with a 6-311 + G(d,p) basis set has been used for the geometric parameters NMR and UV-Vis analysis and for vibrational analysis of the 4-Methoxyphenylboronic acid (4MPBA). In the region of 4000-400cm
−1
and 3500-100cm
−1
, respectively, experimental FT-IR and FT-Raman were obtained. The thermodynamic and energy of HOMO and LUMO were also presented. The chemical shifts of NMR
1
H &
13
C were compared with experimental data and calculated using the Gauge Independent Atomic Orbital (GIAO) method. Furthermore, the natural bond orbital (NBO) analysis was carried out in order to have an Intramolecular Charge Transfer (ICT) with the molecule.</abstract><cop>Philadelphia</cop><pub>Taylor & Francis</pub><doi>10.1080/15421406.2022.2100965</doi><tpages>18</tpages></addata></record> |
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| identifier | ISSN: 1542-1406 |
| ispartof | Molecular Crystals and Liquid Crystals, 2023-04, Vol.755 (1), p.23-40 |
| issn | 1542-1406 1563-5287 1527-1943 |
| language | eng |
| recordid | cdi_proquest_journals_2791785483 |
| source | EBSCOhost MLA International Bibliography With Full Text; Taylor and Francis Science and Technology Collection |
| subjects | C NMR Charge transfer docking and antibacterial activity Fourier transforms FT-IR FT-Raman H HOMO - LUMO Infrared spectroscopy Mathematical analysis Molecular orbitals NMR Nuclear magnetic resonance UV-visible analysis |
| title | Spectroscopic analysis (FT-IR/FT-Raman), electronic (UV-visible), NMR and docking on 4-methoxyphenylboronic acid (4MPBA) by DFT calculation |
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