Electronic structure of sulfanilamides
At present, about 30,000 derivatives of sulfanilamide are known. The establishment of a relationship between the structure of these compounds and their bacteriostatic activity is an urgent problem. In the present work, this problem is solved by means of NQR and NMR spectroscopy. Since the content of the /sup 14/N nuclei in these molecules is not high, to run the NQR, they used the double resonance method. Some samples of the sulfanilamides were studied by direct pulsed NQR method. The high resolution NMR spectra were run in heavy water solution on a RS-60MA spectrometer. All the measurements were carried out at 120/sup 0/K in the solid phase. The results of the calculation of eQq/sub zz/ for the NH/sub 2/ groups in the sulfanilamide residue are listed. To interpret the results by the MO LCAO method in the Hueckel approximation on the EC-1022 computer by a special FORTRAN program, they calculated the charged rho on an atom in the amino group with parameters of hetero atoms and coupling constants.
- Research Organization:
- Kaliningrad State Univ., USSR
- OSTI ID:
- 6335108
- Journal Information:
- J. Struct. Chem. (Engl. Transl.); (United States), Vol. 26:6; Other Information: Translated from Zh. Strukt. Khim.; 26: No.6, 133-135(Nov-Dec 1985)
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
74 ATOMIC AND MOLECULAR PHYSICS
SULFONAMIDES
ATOMIC MODELS
ELECTRONIC STRUCTURE
NMR SPECTRA
NUCLEAR QUADRUPOLE RESONANCE
ACTIVATION ENERGY
BIOLOGICAL EFFECTS
CHARGE DISTRIBUTION
CHEMICAL SHIFT
COMPUTERIZED SIMULATION
COUPLING CONSTANTS
DOUBLE RESONANCE METHODS
ELECTRON DENSITY
HEAVY WATER
HYDROGEN TRANSFER
HYPERFINE STRUCTURE
J-J COUPLING
LCAO METHOD
MOLECULAR ORBITAL METHOD
NITROGEN 14
PROTONS
QUADRUPOLE MOMENTS
SULFANILIC ACID
AMIDES
AMINES
ANTI-INFECTIVE AGENTS
ANTIMICROBIAL AGENTS
BARYONS
COUPLING
DRUGS
ELEMENTARY PARTICLES
ENERGY
FERMIONS
HADRONS
HYDROGEN COMPOUNDS
INTERMEDIATE COUPLING
ISOTOPES
LIGHT NUCLEI
MATHEMATICAL MODELS
NITROGEN ISOTOPES
NUCLEI
NUCLEONS
ODD-ODD NUCLEI
ORGANIC ACIDS
ORGANIC COMPOUNDS
ORGANIC NITROGEN COMPOUNDS
ORGANIC SULFUR COMPOUNDS
OXYGEN COMPOUNDS
RESONANCE
SIMULATION
SPECTRA
STABLE ISOTOPES
SULFONIC ACIDS
WATER
400201* - Chemical & Physicochemical Properties
640302 - Atomic
Molecular & Chemical Physics- Atomic & Molecular Properties & Theory