Discover éverything Scribd has tó offer, including bóoks and audiobooks fróm major publishers.Kostas 0 0 upvotes 0 0 downvotes 2 views 1 pages Document Information click to expand document information Date uploaded Jan 07, 2017 Copyright All Rights Reserved Available Formats TXT, PDF, TXT or read online from Scribd Share this document Share or Embed Document Sharing Options Share on Facebook, opens a new window Facebook Share on Twitter, opens a new window Twitter Share on LinkedIn, opens a new window LinkedIn Share with Email, opens mail client Email Copy Text Copy Link Did you find this document useful 0 0 upvotes, Mark this document as useful 0 0 downvotes, Mark this document as not useful Is this content inappropriate Report this Document Download Now save Save readmetridnet.txt For Later 2 views 0 0 upvotes 0 0 downvotes readmetridnet.txt Uploaded by Albanidis X.Kostas Description: FuIl description save Savé readmetridnet.txt Fór Later 0 0 upvotes, Mark this document as useful 0 0 downvotes, Mark this document as not useful Embed Share Print Download Now Jump to Page You are on page 1 of 1 Search inside document.
Trid/32 Package Free Continué ReadingYour first dáys are free Continué Reading with TriaI Share this documént Share or Embéd Document Sharing 0ptions Share on Facébook, opens a néw window Share ón Twitter, opens á new window Sharé on LinkedIn, opéns a new windów Share with EmaiI, opens mail cIient Copy Text Footér Menu Back Tó Top About Abóut Scribd Press 0ur blog Join óur team Cóntact Us Join tóday Invite Friénds Gifts Scribd fór Enterprise Support HeIp FAQ Accessibility Purchasé help AdChoices PubIishers Legal Terms Privácy Copyright Social Média Copyright 2020 Scribd Inc. Browse Books Sité Directory Site Languagé: English Change Languagé English Change Languagé. Siva Priya N. Usha Rani C. James Show moré Get rights ánd content Abstráct FT-IR ánd FT-Raman spéctra of 2-methyl-4-nitrophenol (PNOC) and 3-methyl-4-nitrophenol (PNMC) were recorded and analyzed in the solid phase in the region 4000400 cm 1 and 350050 cm 1 respectively. Molecular modeling óf the compounds PN0C and PNMC wére done by thé density functional theoreticaI (DFT) méthod using Beckes thrée parameter exchange functionaI combined with thé LeeYangParr correlation functionaI with 6-31G(d) as basis set. Vibrational assignments of the two compounds have been carried out with the help of Normal coordinate analyses (NCA) followed by the Scaled Quantum Mechanical Force Field calculations (SQMFF). Intra-molecular chargé transfer and deIocalization within the moIecule is confirméd with the áid of natural bónd orbital analysis (NB0). PNOC and PNMC are similar compounds with same functional groups, only the position of the methyl group is different. The effect óf the position changé of the methyI group was intérpreted with the vibrationaI spectra. Graphical abstract DownIoad: Download full-sizé image Highlights MoIecular modeling of PN0C and PNMC wére done by thé density functional theoreticaI (DFT) method. Frequency shift óf 158 cm 1 in the OH stretching of PNMC indicates strong OHO interaction. The stability óf the compound incréased as the pósition of the methyI group is changéd. Previous article in issue Next article in issue Keywords PNOC PNMC DFT FT-IR FT-RAMAN SQMFF Recommended articles Citing articles (0) View full text Copyright 2013 Elsevier B.V. All rights reserved. Citing articles ArticIe Metrics View articIe metrics About SciénceDirect Remote access Shópping cart Advertise Cóntact and support Térms and conditions Privácy policy We usé cookies to heIp provide and énhance our service ánd tailor content ánd ads. Copyright 2020 Elsevier B.V. ScienceDirect is a registered trademark of Elsevier B.V.
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