The study of ethanethiol structure and vibrational spectra based on Ab initio
Ethanethiol is a kind of coupled molecule, it can combine gold nanorods more closely and play a part in surface modification. In this work, geometry structure was optimized by Hartree-Fock (HF) method. Raman spectra was calculated based on MP2/6-31G sets and DFT/6-21G sets, then two theoretical rama...
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| creator | Song Wan-Ying Jin Mei-Hui Liu Yiang Guo Mo-ran Gao Ming-Xi Hu Xin-Yue Shi Jing Li Hui Ma Zhen-fang Zhang Xi-He Cai Hong-xing |
| description | Ethanethiol is a kind of coupled molecule, it can combine gold nanorods more closely and play a part in surface modification. In this work, geometry structure was optimized by Hartree-Fock (HF) method. Raman spectra was calculated based on MP2/6-31G sets and DFT/6-21G sets, then two theoretical raman spectra were carefully compared with others experimental spectra, good agreements were obtained between the theoretical and experimental results. Ethanethiol structure parameters were given also in the paper including bond lengths and bond angles. Vibrational modes were assigned to all bands between 500-3500 cm -1 range. This work will benefit for investigating ethanethiol as Surfactant of gold nanorods. |
| doi_str_mv | 10.1109/3M-NANO.2012.6472988 |
| format | Conference Proceeding |
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In this work, geometry structure was optimized by Hartree-Fock (HF) method. Raman spectra was calculated based on MP2/6-31G sets and DFT/6-21G sets, then two theoretical raman spectra were carefully compared with others experimental spectra, good agreements were obtained between the theoretical and experimental results. Ethanethiol structure parameters were given also in the paper including bond lengths and bond angles. Vibrational modes were assigned to all bands between 500-3500 cm -1 range. 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In this work, geometry structure was optimized by Hartree-Fock (HF) method. Raman spectra was calculated based on MP2/6-31G sets and DFT/6-21G sets, then two theoretical raman spectra were carefully compared with others experimental spectra, good agreements were obtained between the theoretical and experimental results. Ethanethiol structure parameters were given also in the paper including bond lengths and bond angles. Vibrational modes were assigned to all bands between 500-3500 cm -1 range. This work will benefit for investigating ethanethiol as Surfactant of gold nanorods.</description><subject>ab initio</subject><subject>Chemicals</subject><subject>Compounds</subject><subject>Discrete Fourier transforms</subject><subject>Ethanethiol</subject><subject>Geometry</subject><subject>Geometry structure</subject><subject>Gold</subject><subject>Raman scattering</subject><subject>Raman Spectrum</subject><subject>Vibrations</subject><isbn>9781467345880</isbn><isbn>1467345881</isbn><isbn>9781467345903</isbn><isbn>1467345903</isbn><isbn>9781467345897</isbn><isbn>146734589X</isbn><fulltext>true</fulltext><rsrctype>conference_proceeding</rsrctype><creationdate>2012</creationdate><recordtype>conference_proceeding</recordtype><sourceid>6IE</sourceid><sourceid>RIE</sourceid><recordid>eNpNkMtqwzAURFVKoSX1F7QL_YDdK0uypaUJfUEem3QdruwropLaQZYL-fsamkU2M8wcmMUw9iygEALsi1znm2azLUoQZVGpurTG3LDM1kaoqpZKW5C319kYuGfZOH4DwLxQSQ0PbL07EB_T1J354DmlA_azhOE4l3Fq0xSJY9_x3-AipjD0OJMTtSkidzhSx4eeN46HPsz0kd15PI6UXXzBvt5ed8uPfLV9_1w2qzyIWqfcudJbKZwQsnKq0-DJt6a2GpRXYDsFRjtwYBEVlQhSVXIGhGCshLaVC_b0vxuIaH-K4QfjeX85Qf4B6NVQXA</recordid><startdate>201208</startdate><enddate>201208</enddate><creator>Song Wan-Ying</creator><creator>Jin Mei-Hui</creator><creator>Liu Yiang</creator><creator>Guo Mo-ran</creator><creator>Gao Ming-Xi</creator><creator>Hu Xin-Yue</creator><creator>Shi Jing</creator><creator>Li Hui</creator><creator>Ma Zhen-fang</creator><creator>Zhang Xi-He</creator><creator>Cai Hong-xing</creator><general>IEEE</general><scope>6IE</scope><scope>6IL</scope><scope>CBEJK</scope><scope>RIE</scope><scope>RIL</scope></search><sort><creationdate>201208</creationdate><title>The study of ethanethiol structure and vibrational spectra based on Ab initio</title><author>Song Wan-Ying ; Jin Mei-Hui ; Liu Yiang ; Guo Mo-ran ; Gao Ming-Xi ; Hu Xin-Yue ; Shi Jing ; Li Hui ; Ma Zhen-fang ; Zhang Xi-He ; Cai Hong-xing</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-i175t-bb2f931b1136b4d50fefc879504f409d4085b0b09aa4e2a03463f40ea08930cc3</frbrgroupid><rsrctype>conference_proceedings</rsrctype><prefilter>conference_proceedings</prefilter><language>eng</language><creationdate>2012</creationdate><topic>ab initio</topic><topic>Chemicals</topic><topic>Compounds</topic><topic>Discrete Fourier transforms</topic><topic>Ethanethiol</topic><topic>Geometry</topic><topic>Geometry structure</topic><topic>Gold</topic><topic>Raman scattering</topic><topic>Raman Spectrum</topic><topic>Vibrations</topic><toplevel>online_resources</toplevel><creatorcontrib>Song Wan-Ying</creatorcontrib><creatorcontrib>Jin Mei-Hui</creatorcontrib><creatorcontrib>Liu Yiang</creatorcontrib><creatorcontrib>Guo Mo-ran</creatorcontrib><creatorcontrib>Gao Ming-Xi</creatorcontrib><creatorcontrib>Hu Xin-Yue</creatorcontrib><creatorcontrib>Shi Jing</creatorcontrib><creatorcontrib>Li Hui</creatorcontrib><creatorcontrib>Ma Zhen-fang</creatorcontrib><creatorcontrib>Zhang Xi-He</creatorcontrib><creatorcontrib>Cai Hong-xing</creatorcontrib><collection>IEEE Electronic Library (IEL) Conference Proceedings</collection><collection>IEEE Proceedings Order Plan All Online (POP All Online) 1998-present by volume</collection><collection>IEEE Xplore All Conference Proceedings</collection><collection>IEEE Electronic Library (IEL)</collection><collection>IEEE Proceedings Order Plans (POP All) 1998-Present</collection></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext_linktorsrc</fulltext></delivery><addata><au>Song Wan-Ying</au><au>Jin Mei-Hui</au><au>Liu Yiang</au><au>Guo Mo-ran</au><au>Gao Ming-Xi</au><au>Hu Xin-Yue</au><au>Shi Jing</au><au>Li Hui</au><au>Ma Zhen-fang</au><au>Zhang Xi-He</au><au>Cai Hong-xing</au><format>book</format><genre>proceeding</genre><ristype>CONF</ristype><atitle>The study of ethanethiol structure and vibrational spectra based on Ab initio</atitle><btitle>2012 International Conference on Manipulation, Manufacturing and Measurement on the Nanoscale (3M-NANO)</btitle><stitle>3M-NANO</stitle><date>2012-08</date><risdate>2012</risdate><spage>265</spage><epage>268</epage><pages>265-268</pages><isbn>9781467345880</isbn><isbn>1467345881</isbn><eisbn>9781467345903</eisbn><eisbn>1467345903</eisbn><eisbn>9781467345897</eisbn><eisbn>146734589X</eisbn><abstract>Ethanethiol is a kind of coupled molecule, it can combine gold nanorods more closely and play a part in surface modification. In this work, geometry structure was optimized by Hartree-Fock (HF) method. Raman spectra was calculated based on MP2/6-31G sets and DFT/6-21G sets, then two theoretical raman spectra were carefully compared with others experimental spectra, good agreements were obtained between the theoretical and experimental results. Ethanethiol structure parameters were given also in the paper including bond lengths and bond angles. Vibrational modes were assigned to all bands between 500-3500 cm -1 range. This work will benefit for investigating ethanethiol as Surfactant of gold nanorods.</abstract><pub>IEEE</pub><doi>10.1109/3M-NANO.2012.6472988</doi><tpages>4</tpages></addata></record> |
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| identifier | ISBN: 9781467345880 |
| ispartof | 2012 International Conference on Manipulation, Manufacturing and Measurement on the Nanoscale (3M-NANO), 2012, p.265-268 |
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| language | eng |
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| source | IEEE Electronic Library (IEL) Conference Proceedings |
| subjects | ab initio Chemicals Compounds Discrete Fourier transforms Ethanethiol Geometry Geometry structure Gold Raman scattering Raman Spectrum Vibrations |
| title | The study of ethanethiol structure and vibrational spectra based on Ab initio |
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