Structural and Spectral Properties of 4-Bromo-1-naphthyl Chalcones: A Quantum Chemical Study
The structural and optical properties of 4-bromo-1-naphthyl chalcones (BNC) have been studied by using quantum chemical methods. The density functional theory (DFT) and the singly excited configuration interaction (CIS) methods were employed to optimize the ground and excited state geometries of uns...
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| Veröffentlicht in: | The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2011-06, Vol.115 (24), p.6594-6602 |
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| container_title | The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory |
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| creator | Nithya, R Santhanamoorthi, N Kolandaivel, P Senthilkumar, K |
| description | The structural and optical properties of 4-bromo-1-naphthyl chalcones (BNC) have been studied by using quantum chemical methods. The density functional theory (DFT) and the singly excited configuration interaction (CIS) methods were employed to optimize the ground and excited state geometries of unsubstituted and substituted BNC with different electron withdrawing and donating groups in both gas and solvent phases. Based on the ground and excited state geometries, the absorption and emission spectra of BNC molecules were calculated using the time-dependent density functional theory (TDDFT) method. The solvent phase calculations were performed using the polarizable continuum model (PCM). The geometrical parameters, vibrational frequencies, and relative stability of cis- and trans-isomers of unsubstituted and substituted BNC molecules have been studied. The results from the TDDFT calculations reveal that the substitution of electron withdrawing and electron donating groups affects the absorption and emission spectra of BNC. |
| doi_str_mv | 10.1021/jp1098393 |
| format | Article |
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The density functional theory (DFT) and the singly excited configuration interaction (CIS) methods were employed to optimize the ground and excited state geometries of unsubstituted and substituted BNC with different electron withdrawing and donating groups in both gas and solvent phases. Based on the ground and excited state geometries, the absorption and emission spectra of BNC molecules were calculated using the time-dependent density functional theory (TDDFT) method. The solvent phase calculations were performed using the polarizable continuum model (PCM). The geometrical parameters, vibrational frequencies, and relative stability of cis- and trans-isomers of unsubstituted and substituted BNC molecules have been studied. The results from the TDDFT calculations reveal that the substitution of electron withdrawing and electron donating groups affects the absorption and emission spectra of BNC.</description><identifier>ISSN: 1089-5639</identifier><identifier>EISSN: 1520-5215</identifier><identifier>DOI: 10.1021/jp1098393</identifier><identifier>PMID: 21568269</identifier><language>eng</language><publisher>United States: American Chemical Society</publisher><subject>A: Molecular Structure, Quantum Chemistry, General Theory ; Chalcones - chemistry ; Molecular Structure ; Quantum Theory ; Spectrophotometry, Ultraviolet</subject><ispartof>The journal of physical chemistry. 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A, Molecules, spectroscopy, kinetics, environment, & general theory</title><addtitle>J. Phys. Chem. A</addtitle><description>The structural and optical properties of 4-bromo-1-naphthyl chalcones (BNC) have been studied by using quantum chemical methods. The density functional theory (DFT) and the singly excited configuration interaction (CIS) methods were employed to optimize the ground and excited state geometries of unsubstituted and substituted BNC with different electron withdrawing and donating groups in both gas and solvent phases. Based on the ground and excited state geometries, the absorption and emission spectra of BNC molecules were calculated using the time-dependent density functional theory (TDDFT) method. The solvent phase calculations were performed using the polarizable continuum model (PCM). The geometrical parameters, vibrational frequencies, and relative stability of cis- and trans-isomers of unsubstituted and substituted BNC molecules have been studied. The results from the TDDFT calculations reveal that the substitution of electron withdrawing and electron donating groups affects the absorption and emission spectra of BNC.</description><subject>A: Molecular Structure, Quantum Chemistry, General Theory</subject><subject>Chalcones - chemistry</subject><subject>Molecular Structure</subject><subject>Quantum Theory</subject><subject>Spectrophotometry, Ultraviolet</subject><issn>1089-5639</issn><issn>1520-5215</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2011</creationdate><recordtype>article</recordtype><sourceid>EIF</sourceid><recordid>eNptkEtLw0AUhQdRbK0u_AOSjYiL0Xl34q4WX1BQqe6EMJlMaEqSifNY9N87pdWVq3vvud89cA8A5xjdYETw7XrAKJc0pwdgjDlBkBPMD1OPZA65oPkInHi_RghhStgxGKW1kETkY_C1DC7qEJ1qM9VX2XIwOmyHN2cH40JjfGbrjMF7ZzsLMezVsAqrTZvNV6rVtjf-Lptl71H1IXZJNF2j0_kyxGpzCo5q1Xpztq8T8Pn48DF_hovXp5f5bAEVlSxAVXKiteCiotrgfFqWpaBcoQohxoSemlpVZcWIYFJTLqeMKsk5xiWmTOIqpxNwtfMdnP2Oxoeia7w2bat6Y6Mv5JQwyhGlibzekdpZ752pi8E1nXKbAqNim2Xxl2ViL_ausexM9Uf-hpeAyx2gtC_WNro-PfmP0Q98kXl5</recordid><startdate>20110623</startdate><enddate>20110623</enddate><creator>Nithya, R</creator><creator>Santhanamoorthi, N</creator><creator>Kolandaivel, P</creator><creator>Senthilkumar, K</creator><general>American Chemical Society</general><scope>CGR</scope><scope>CUY</scope><scope>CVF</scope><scope>ECM</scope><scope>EIF</scope><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope></search><sort><creationdate>20110623</creationdate><title>Structural and Spectral Properties of 4-Bromo-1-naphthyl Chalcones: A Quantum Chemical Study</title><author>Nithya, R ; Santhanamoorthi, N ; Kolandaivel, P ; Senthilkumar, K</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-a384t-ab52cc656d3ce197bbb635a0d00446c7efadbd42648c358743a85511b13481d93</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2011</creationdate><topic>A: Molecular Structure, Quantum Chemistry, General Theory</topic><topic>Chalcones - chemistry</topic><topic>Molecular Structure</topic><topic>Quantum Theory</topic><topic>Spectrophotometry, Ultraviolet</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Nithya, R</creatorcontrib><creatorcontrib>Santhanamoorthi, N</creatorcontrib><creatorcontrib>Kolandaivel, P</creatorcontrib><creatorcontrib>Senthilkumar, K</creatorcontrib><collection>Medline</collection><collection>MEDLINE</collection><collection>MEDLINE (Ovid)</collection><collection>MEDLINE</collection><collection>MEDLINE</collection><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><jtitle>The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Nithya, R</au><au>Santhanamoorthi, N</au><au>Kolandaivel, P</au><au>Senthilkumar, K</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Structural and Spectral Properties of 4-Bromo-1-naphthyl Chalcones: A Quantum Chemical Study</atitle><jtitle>The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory</jtitle><addtitle>J. Phys. Chem. A</addtitle><date>2011-06-23</date><risdate>2011</risdate><volume>115</volume><issue>24</issue><spage>6594</spage><epage>6602</epage><pages>6594-6602</pages><issn>1089-5639</issn><eissn>1520-5215</eissn><abstract>The structural and optical properties of 4-bromo-1-naphthyl chalcones (BNC) have been studied by using quantum chemical methods. The density functional theory (DFT) and the singly excited configuration interaction (CIS) methods were employed to optimize the ground and excited state geometries of unsubstituted and substituted BNC with different electron withdrawing and donating groups in both gas and solvent phases. Based on the ground and excited state geometries, the absorption and emission spectra of BNC molecules were calculated using the time-dependent density functional theory (TDDFT) method. The solvent phase calculations were performed using the polarizable continuum model (PCM). The geometrical parameters, vibrational frequencies, and relative stability of cis- and trans-isomers of unsubstituted and substituted BNC molecules have been studied. The results from the TDDFT calculations reveal that the substitution of electron withdrawing and electron donating groups affects the absorption and emission spectra of BNC.</abstract><cop>United States</cop><pub>American Chemical Society</pub><pmid>21568269</pmid><doi>10.1021/jp1098393</doi><tpages>9</tpages></addata></record> |
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| source | MEDLINE; American Chemical Society Journals |
| subjects | A: Molecular Structure, Quantum Chemistry, General Theory Chalcones - chemistry Molecular Structure Quantum Theory Spectrophotometry, Ultraviolet |
| title | Structural and Spectral Properties of 4-Bromo-1-naphthyl Chalcones: A Quantum Chemical Study |
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