Spectroscopic and DFT study of (1R,2R,4S)-5-(5,5-dimethyl-1,3-dioxan-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-en-2-yl cyanide

Proton (1H) and Carbon (13C) Nuclear magnetic resonance and Ultraviolet-Visible spectrum was simulated for (1R*,2R*,4S*)-5-(5,5-Dimethyl-1,3-dioxan-2-yl)-8, 8-dimethoxy-7-oxobicyclo [2.2.2] oct-5en-2-yl Cyanide (DDO). By using Gauge Independent Atomic Orbital method, chemical shifts were generated a...

Ausführliche Beschreibung

Gespeichert in:

Bibliographische Detailangaben
Hauptverfasser:	Rao, P. Venkata Ramana, Srishailam, K., Ravindranath, L.
Format:	Tagungsbericht
Sprache:	eng
Schlagworte:	NMR Nuclear magnetic resonance Parameters Ultraviolet spectra Visible spectrum
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!

container_end_page
container_issue	1
container_start_page
container_title
container_volume	2971
creator	Rao, P. Venkata Ramana Srishailam, K. Ravindranath, L.
description	Proton (1H) and Carbon (13C) Nuclear magnetic resonance and Ultraviolet-Visible spectrum was simulated for (1R,2R,4S*)-5-(5,5-Dimethyl-1,3-dioxan-2-yl)-8, 8-dimethoxy-7-oxobicyclo [2.2.2] oct-5en-2-yl Cyanide (DDO). By using Gauge Independent Atomic Orbital method, chemical shifts were generated and compared with its corresponding experimental values DDO. To understand the origin of chemical reactivity and Ultraviolet-Visible spectrum, FMO parameters measured. Non-linear optical parameters were calculated.
doi_str_mv	10.1063/5.0195960
format	Conference Proceeding
fullrecord	<record><control><sourceid>proquest_scita</sourceid><recordid>TN_cdi_proquest_journals_3064718760</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>3064718760</sourcerecordid><originalsourceid>FETCH-LOGICAL-p133t-91c1b59a428b7f8a30a11c127273dc39c374ad4d0887ce268ada104eb364746d3</originalsourceid><addsrcrecordid>eNotkE9Lw0AQxRdRsFYPfoOAlyrZurP_c5RqVSgIbQVBJGx2t5jSZmOyheboNzfSMofHzPx4Dx5C10DGQCS7F2MCmcgkOUEDEAKwkiBP0YCQjGPK2cc5umjbNSE0U0oP0O-i9jY2obWhLm1iKpc8TpdJG3euS8IqGcE8pfOUL26xwCORCuzKrY_f3QZDyvol7E2FKe42t1in-vgN-w4rHPahKG1nN-GTjvv5Cjb2Lv7AJ7YzVen8JTpbmU3rr446RO_Tp-XkBc_enl8nDzNcA2MRZ2ChEJnhVBdqpQ0jBvoTVVQxZ1lmmeLGcUe0VtZTqY0zQLgvmOSKS8eG6ObgWzfhZ-fbmK_Drqn6yJyRngGtJOmpuwPV2jKaWIYqr5tya5ouB5L_V5yL_Fgx-wO5T2ij</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>conference_proceeding</recordtype><pqid>3064718760</pqid></control><display><type>conference_proceeding</type><title>Spectroscopic and DFT study of (1R,2R,4S)-5-(5,5-dimethyl-1,3-dioxan-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-en-2-yl cyanide</title><source>AIP Journals Complete</source><creator>Rao, P. Venkata Ramana ; Srishailam, K. ; Ravindranath, L.</creator><contributor>Mahender, Kommabatla ; Reddy, I. Rajasri</contributor><creatorcontrib>Rao, P. Venkata Ramana ; Srishailam, K. ; Ravindranath, L. ; Mahender, Kommabatla ; Reddy, I. Rajasri</creatorcontrib><description>Proton (1H) and Carbon (13C) Nuclear magnetic resonance and Ultraviolet-Visible spectrum was simulated for (1R,2R,4S)-5-(5,5-Dimethyl-1,3-dioxan-2-yl)-8, 8-dimethoxy-7-oxobicyclo [2.2.2] oct-5en-2-yl Cyanide (DDO). By using Gauge Independent Atomic Orbital method, chemical shifts were generated and compared with its corresponding experimental values DDO. To understand the origin of chemical reactivity and Ultraviolet-Visible spectrum, FMO parameters measured. Non-linear optical parameters were calculated.</description><identifier>ISSN: 0094-243X</identifier><identifier>EISSN: 1551-7616</identifier><identifier>DOI: 10.1063/5.0195960</identifier><identifier>CODEN: APCPCS</identifier><language>eng</language><publisher>Melville: American Institute of Physics</publisher><subject>NMR ; Nuclear magnetic resonance ; Parameters ; Ultraviolet spectra ; Visible spectrum</subject><ispartof>AIP conference proceedings, 2024, Vol.2971 (1)</ispartof><rights>Author(s)</rights><rights>2024 Author(s). Published by AIP Publishing.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://pubs.aip.org/acp/article-lookup/doi/10.1063/5.0195960$$EHTML$$P50$$Gscitation$$H</linktohtml><link.rule.ids>309,310,314,776,780,785,786,790,4498,23909,23910,25118,27901,27902,76126</link.rule.ids></links><search><contributor>Mahender, Kommabatla</contributor><contributor>Reddy, I. Rajasri</contributor><creatorcontrib>Rao, P. Venkata Ramana</creatorcontrib><creatorcontrib>Srishailam, K.</creatorcontrib><creatorcontrib>Ravindranath, L.</creatorcontrib><title>Spectroscopic and DFT study of (1R,2R,4S)-5-(5,5-dimethyl-1,3-dioxan-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-en-2-yl cyanide</title><title>AIP conference proceedings</title><description>Proton (1H) and Carbon (13C) Nuclear magnetic resonance and Ultraviolet-Visible spectrum was simulated for (1R,2R,4S)-5-(5,5-Dimethyl-1,3-dioxan-2-yl)-8, 8-dimethoxy-7-oxobicyclo [2.2.2] oct-5en-2-yl Cyanide (DDO). By using Gauge Independent Atomic Orbital method, chemical shifts were generated and compared with its corresponding experimental values DDO. To understand the origin of chemical reactivity and Ultraviolet-Visible spectrum, FMO parameters measured. Non-linear optical parameters were calculated.</description><subject>NMR</subject><subject>Nuclear magnetic resonance</subject><subject>Parameters</subject><subject>Ultraviolet spectra</subject><subject>Visible spectrum</subject><issn>0094-243X</issn><issn>1551-7616</issn><fulltext>true</fulltext><rsrctype>conference_proceeding</rsrctype><creationdate>2024</creationdate><recordtype>conference_proceeding</recordtype><recordid>eNotkE9Lw0AQxRdRsFYPfoOAlyrZurP_c5RqVSgIbQVBJGx2t5jSZmOyheboNzfSMofHzPx4Dx5C10DGQCS7F2MCmcgkOUEDEAKwkiBP0YCQjGPK2cc5umjbNSE0U0oP0O-i9jY2obWhLm1iKpc8TpdJG3euS8IqGcE8pfOUL26xwCORCuzKrY_f3QZDyvol7E2FKe42t1in-vgN-w4rHPahKG1nN-GTjvv5Cjb2Lv7AJ7YzVen8JTpbmU3rr446RO_Tp-XkBc_enl8nDzNcA2MRZ2ChEJnhVBdqpQ0jBvoTVVQxZ1lmmeLGcUe0VtZTqY0zQLgvmOSKS8eG6ObgWzfhZ-fbmK_Drqn6yJyRngGtJOmpuwPV2jKaWIYqr5tya5ouB5L_V5yL_Fgx-wO5T2ij</recordid><startdate>20240605</startdate><enddate>20240605</enddate><creator>Rao, P. Venkata Ramana</creator><creator>Srishailam, K.</creator><creator>Ravindranath, L.</creator><general>American Institute of Physics</general><scope>8FD</scope><scope>H8D</scope><scope>L7M</scope></search><sort><creationdate>20240605</creationdate><title>Spectroscopic and DFT study of (1R,2R,4S)-5-(5,5-dimethyl-1,3-dioxan-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-en-2-yl cyanide</title><author>Rao, P. Venkata Ramana ; Srishailam, K. ; Ravindranath, L.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-p133t-91c1b59a428b7f8a30a11c127273dc39c374ad4d0887ce268ada104eb364746d3</frbrgroupid><rsrctype>conference_proceedings</rsrctype><prefilter>conference_proceedings</prefilter><language>eng</language><creationdate>2024</creationdate><topic>NMR</topic><topic>Nuclear magnetic resonance</topic><topic>Parameters</topic><topic>Ultraviolet spectra</topic><topic>Visible spectrum</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Rao, P. Venkata Ramana</creatorcontrib><creatorcontrib>Srishailam, K.</creatorcontrib><creatorcontrib>Ravindranath, L.</creatorcontrib><collection>Technology Research Database</collection><collection>Aerospace Database</collection><collection>Advanced Technologies Database with Aerospace</collection></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Rao, P. Venkata Ramana</au><au>Srishailam, K.</au><au>Ravindranath, L.</au><au>Mahender, Kommabatla</au><au>Reddy, I. Rajasri</au><format>book</format><genre>proceeding</genre><ristype>CONF</ristype><atitle>Spectroscopic and DFT study of (1R,2R,4S)-5-(5,5-dimethyl-1,3-dioxan-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-en-2-yl cyanide</atitle><btitle>AIP conference proceedings</btitle><date>2024-06-05</date><risdate>2024</risdate><volume>2971</volume><issue>1</issue><issn>0094-243X</issn><eissn>1551-7616</eissn><coden>APCPCS</coden><abstract>Proton (1H) and Carbon (13C) Nuclear magnetic resonance and Ultraviolet-Visible spectrum was simulated for (1R,2R,4S*)-5-(5,5-Dimethyl-1,3-dioxan-2-yl)-8, 8-dimethoxy-7-oxobicyclo [2.2.2] oct-5en-2-yl Cyanide (DDO). By using Gauge Independent Atomic Orbital method, chemical shifts were generated and compared with its corresponding experimental values DDO. To understand the origin of chemical reactivity and Ultraviolet-Visible spectrum, FMO parameters measured. Non-linear optical parameters were calculated.</abstract><cop>Melville</cop><pub>American Institute of Physics</pub><doi>10.1063/5.0195960</doi><tpages>6</tpages></addata></record>
fulltext	fulltext
identifier	ISSN: 0094-243X
ispartof	AIP conference proceedings, 2024, Vol.2971 (1)
issn	0094-243X 1551-7616
language	eng
recordid	cdi_proquest_journals_3064718760
source	AIP Journals Complete
subjects	NMR Nuclear magnetic resonance Parameters Ultraviolet spectra Visible spectrum
title	Spectroscopic and DFT study of (1R,2R,4S)-5-(5,5-dimethyl-1,3-dioxan-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-en-2-yl cyanide
url	https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-02-10T02%3A30%3A34IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-proquest_scita&rft_val_fmt=info:ofi/fmt:kev:mtx:book&rft.genre=proceeding&rft.atitle=Spectroscopic%20and%20DFT%20study%20of%20(1R,2R,4S)-5-(5,5-dimethyl-1,3-dioxan-2-yl)-8,8-dimethoxy-7-oxobicyclo%5B2.2.2%5Doct-5-en-2-yl%20cyanide&rft.btitle=AIP%20conference%20proceedings&rft.au=Rao,%20P.%20Venkata%20Ramana&rft.date=2024-06-05&rft.volume=2971&rft.issue=1&rft.issn=0094-243X&rft.eissn=1551-7616&rft.coden=APCPCS&rft_id=info:doi/10.1063/5.0195960&rft_dat=%3Cproquest_scita%3E3064718760%3C/proquest_scita%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_pqid=3064718760&rft_id=info:pmid/&rfr_iscdi=true