NDLI: Intermolecular Forces in Argon Van der Waals Complexes . Rotational Spectrum and ab Initio Investigation of Ar-Oxazolet

Please wait, while we are loading the content...

Intermolecular Forces in Argon Van der Waals Complexes . Rotational Spectrum and ab Initio Investigation of Ar-Oxazolet

Content Provider	Semantic Scholar
Author	Kraka, Elfi Cremer, Dieter Spoerel, Ute Merke, Ilona Wolfgang
Copyright Year	2001
Abstract	The rotational spectrum of the oxazole-argon complex has been experimentally studied in the microwave region between 3 and 21 GHz using a pulsed molecular beam Fourier transform microwave spectrometer. The rotational constants were found to be A = 5012.894 86(14) MHz, B = 1398.428 151(32) MHz, and C = 1388.952 841(31) MHz. The centrifugal distortion constants are DJ' = 5.524 l l (28) kHz, DJK' = 37.1990(30) kHz, DK' = -35.922(28) kHz, 6; = 0.026 26(21) kHz, and R'6 = -0.0oO 49(19) kHz. The diagonal elements of the nitrogen quadrupole coupling tensor were determined to be Xaa = 2.3032(6) MHz, Xbb = -4.0526(8) MHz, and xCc = 1.7494(4) MHz. With the help of supermolecular Mgller-Plesset perturbation theory at second (MP2) and fourth order (MP4(SDTQ)) using a (14slOp2dlf)[7~4p2dlfl basis set for argon, a 6-31G(+sd+sp) basis for oxazole, and basis set superposition corrections, stability (MP2, 316; MP4, 304 cm-I), equilibrium geometry, charge distribution, and other properties of the complex were determined. Argon adopts a position above the ring plane (Ar-ring distance: ro, 3.46; MP2, 3.64; MP4, 3.58 A) clearly shifted from the centrum of the ring in the direction of the oxygen atom. The complex is predominantly stabilized by dispersion interactions, while the position of the argon atom is determined by exchange repulsion forces that direct Ar toward the 0 atom. A new way of analyzing van der Waals complexes and predicting structural and other complex properties is presented. Investigation of Ar-oxazole, Ar-benzene, and Ar-CO reveals that there is no charge transfer between the complex partners, contrary to previous claims made in the literature.
File Format	PDF HTM / HTML
Alternate Webpage(s)	https://sites.smu.edu/dedman/catco/publications/pdf/JPhysChem_99_12466_1995.pdf
Language	English
Access Restriction	Open
Content Type	Text
Resource Type	Article

Central Library (ISO-9001:2015 Certified)
Indian Institute of Technology Kharagpur
Kharagpur, West Bengal, India | PIN - 721302

See location in the Map
03222 282435
Mail: support@ndl.gov.in

Sl.	Authority	Responsibilities	Communication Details
1	Ministry of Education (GoI), Department of Higher Education	Sanctioning Authority	https://www.education.gov.in/ict-initiatives
2	Indian Institute of Technology Kharagpur	Host Institute of the Project: The host institute of the project is responsible for providing infrastructure support and hosting the project	https://www.iitkgp.ac.in
3	National Digital Library of India Office, Indian Institute of Technology Kharagpur	The administrative and infrastructural headquarters of the project	Dr. B. Sutradhar bsutra@ndl.gov.in
4	Project PI / Joint PI	Principal Investigator and Joint Principal Investigators of the project	Dr. B. Sutradhar bsutra@ndl.gov.in Prof. Saswat Chakrabarti will be added soon
5	Website/Portal (Helpdesk)	Queries regarding NDLI and its services	support@ndl.gov.in
6	Contents and Copyright Issues	Queries related to content curation and copyright issues	content@ndl.gov.in
7	National Digital Library of India Club (NDLI Club)	Queries related to NDLI Club formation, support, user awareness program, seminar/symposium, collaboration, social media, promotion, and outreach	clubsupport@ndl.gov.in
8	Digital Preservation Centre (DPC)	Assistance with digitizing and archiving copyright-free printed books	dpc@ndl.gov.in
9	IDR Setup or Support	Queries related to establishment and support of Institutional Digital Repository (IDR) and IDR workshops	idr@ndl.gov.in