Molecular orbitals , nuclear magnetic

Quantum computational methods are mainly used in systems for which electronic properties are of interest, such as molecular orbitals. Nuclear Magnetic Resonance (NMR) spectra, and polarizability. Usually an optimization process is carried out [3]. It consists in finding the structure which exhibits the lowest energy. The prerequisite in manipulating approximations to solve the Schrodinger equation gives rise to different approaches. They can be roughly classified into three major types ab initio (Hartree-Fock method and derivatives), density functional theory (DFT), and semiempirical methods, ab initio is a Latin locution which means from the... 

Molecular orbital calculations" and nuclear magnetic resonance studies " revealed that C-2 in indole and related compounds," the phenyl... 

Marathe, V.R., Trautwein, A. Calculation of charge density, electric field gradient and internal magnetic field at the nuclear site using molecular orbital cluster theory. In Thosar,... 

Various theoretical methods (self-consistent field molecular orbital (SCF-MO) modified neglect of diatomic overlap (MNDO), complete neglect of differential overlap (CNDO/2), intermediate neglect of differential overlap/screened approximation (INDO/S), and STO-3G ab initio) have been used to calculate the electron distribution, structural parameters, dipole moments, ionization potentials, and data relating to ultraviolet (UV), nuclear magnetic resonance (NMR), nuclear quadrupole resonance (NQR), photoelectron (PE), and microwave spectra of 1,3,4-oxadiazole and its derivatives <1984CHEC(6)427, 1996CHEC-II(4)268>. 

If the unpaired electron is stabilized by resonance or is in a molecular orbital extending over the whole molecule, it must sometimes be detectable elsewhere than on the central carbon atom. The radical in which the central carbon atom is the isotope of mass 13 has been prepared. Whereas carbon 12 has a zero nuclear magnetic spin moment, carbon 13 has a nuclear pin of 0.5 and a magnetic moment of 0.7021 nuclear magnetons. The nuclear magnetic spin moment in an external field gives rise to a nuclear magnetic resonance absorption line, in much the same way as does the unpaired electron. If the unpaired electron... 

In addition to the above prescriptions, many other quantities such as solution phase ionization potentials (IPs) [15], nuclear magnetic resonance (NMR) chemical shifts and IR absorption frequencies [16-18], charge decompositions [19], lowest unoccupied molecular orbital (LUMO) energies [20-23], IPs [24], redox potentials [25], high-performance liquid chromatography (HPLC) [26], solid-state syntheses [27], Ke values [28], isoelectrophilic windows [29], and the harmonic oscillator models of the aromaticity (HOMA) index [30], have been proposed in the literature to understand the electrophilic and nucleophilic characteristics of chemical systems. 

D. B. Boyd, Substituent Effects in Cephalosporins as Assessed by Molecular Orbital Calculations, Nuclear Magnetic Resonance, and Kinetics , J. Med. Chem. 1983, 26, 1010-1013. 

The preparation and study of tautomers derived from 2-(2 -pyridyl)indole, 2-(2 -pyrrolo)[l,8]naphthyridine, and related heterocycles has been undertaken using ultraviolet (UV) and nuclear magnetic resonance (NMR) spectroscopy and also by molecular orbital (MO) calculations <1998JOC4055>. 

Boyd DB. Substituent effects in cephalosporins as assessed by molecular orbital calculations, nuclear magnetic resonance, and kinetics. J Med Chem 1983 26 1010-1013. 

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