title: Complete basis set B3LYP NMR calculations of CDCl3 solvent's water fine spectral details.
abstract: The assignment of singlet at 1.55 ppm and the 1:1:1 triplet at 1.519 ppm to H(2)O and HOD in the 400 MHz (1)H NMR spectrum of CDCl(3) solvent were supported by complete basis set (CBS) GIAO-B3LYP calculated chemical shift and the CBS B3LYP estimated (2)J(D,H) spin-spin coupling constant (SSCC). The CBS fitting of B3LYP/cc-pCVxZ and B3LYP/pcJ-n predicted SSCC values, the accurate value of (2)J(D,H) = -1.082 +/- 0.030 Hz of HOD in chloroform-d(1) and the H/D isotopic shift of 0.0307(1) ppm were reported for the first time. The agreement between CBS B3LYP predicted chemical shift, spin-spin values and experiment was good.
authors.affiliation: Institute of Chemistry, University of Opole, 48 Oleska Street, 45-052 Opole, Poland. teobaldk@yahoo.com
authors.forename: Teobald
authors.initials: T
authors.lastname: Kupka
mesh_terms: D002725:Chloroform / Q000031:analogs & derivatives / Q000737:chemistry*; D003903:Deuterium / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy / Q000379:methods* / Q000592:standards*; D008956:Models, Chemical; D012015:Reference Standards; D012997:Solvents / Q000737:chemistry; D014867:Water / Q000737:chemistry*
chemical_list: D012997:Solvents; D014867:Water; D002725:Chloroform; D003903:Deuterium