Browsing Department of Chemistry by Issue Date

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Magnetic resonance lineshapes in powdered and amorphous systems

Sivasubramanian, S.C. (IAS, 1986-04)

A survey is made of the theory and applications ofEPR andNMR absorption lineshapes observed in powdered and amorphous materials. The ‘spin Hamiltonian’ and ‘resonance condition’ formalisms are reviewed, andepr andnmr ...
X-ray diffraction, electron paramagnetic resonance, and electron spin echo modulation studies of the lead oxide-lead chloride-cupric chloride ternary glass system

Sivasubramanian, S.C. (ACS, 1991-08-01)

X-ray diffraction, EPR, and ESEM studies are reported for a novel ternary glass 43PbO-56PbCl2-1 CuCl2. The X-ray PDF data lead to a structural model in which octahedral building units of Cu04Cl2 are predominant. EPR spectra ...
X-ray diffraction, electron paramagnetic resonance, and electron spin echo modulation studies of the lead oxide-lead chloride-cupric chloride ternary glass system

Sivasubramanian, S.C. (ACS, 1991-08-01)

X-ray diffraction, EPR, and ESEM studies are reported for a novel ternary glass 43PbO-56PbCl2-1 CuCl2. The X-ray PDF data lead to a structural model in which octahedral building units of Cu04Cl2 are predominant. EPR spectra ...
Principle of maximum hardness: an accurate ab initio study

Roy, Ram Kinkar (ACS, 1993)

In this paper we test the principle of maximum hardness through an accurate quantum chemical calculation. Computations include extensive correlation and relaxation effects for the calculation of ionization potential and ...
Correlation of Polarizability, Hardness, and Electronegativity: Polyatomic Molecules

Roy, Ram Kinkar (ACS, 1994)

In this paper, for the first time we have correlated the hardness (η), softness (s), and polarizability (P) with the electronegativity and the distortion (ΔR) of a single bond in a complex polyatomic system. The study also ...
Change of Hardness and Chemical Potential in Chemical Binding: A Quantitative Model

Roy, Ram Kinkar (ACS, 1994)

In this paper we relate the change of chemical hardness and potential with the binding energies as the chemical binding takes place. We use a simple model to demonstrate that the hardness change is not only related to the ...
Change of Hardness and Chemical Potential in Chemical Binding: A Quantitative Model

Roy, Ram Kinkar (ACS, 1994)
Stationary multideterminantal coupled-cluster response

Roy, Ram Kinkar (APS, 1994-03-01)

We discuss a stationary version of the coupled-cluster response theory using multideterminantal model space. This brings in all the attendant advantages of a stationary theory for quasidegenerate cases.
Chemical Potential and Hardness for Open Shell Radicals: Model for the Corresponding Anions

Roy, Ram Kinkar (ACS, 1995)

In this article, we have obtained theoretical values of chemical potential and hardness for open shell free radicals using a wave function approach. The calculated values of the hardness are useful particularly for rank ...
Hardness as a function of polarizability in a reaction profile

Roy, Ram Kinkar (Elsiever, 1995-02-10)

In this article, for the first time, we have correlated chemical hardness with polarizability when a single bond in a complex polyatomic molecule is distorted. A predominantly linear relation has been observed between the ...
Multilayer perceptron in damage detection of bridge structures

Barai, Sudhir Kumar (Elsiever, 1995-02-17)

Recent developments in artificial neural networks (ANN) have opened up new possibilities in the domain of structural engineering. For inverse problems like structural identification of large civil engineering structures ...
Vibration Signature Analysis Using Artificial Neural Networks

Barai, Sudhir Kumar (ASCE, 1995-10)

Damage detection by measuring and analyzing vibration signals in a machine component is an established procedure in mechanical and aerospace engineering. This paper presents vibration signature analysis of steel bridge ...
Reaction of Aryl and Heterocyclylhydrazines with 2-Methylchromone: Structural Investigation of the Products

Kumar, Dalip (Taylor & Francis, 1996)

Reaction of 2-methylchromone (2) with phenylhydrazine provides 3-methyl-5-(o-hydroxyphenyl)-1-phenylpyrazole (6) as a major product. In contrast under similar conditions, heterocyclylhydrazines (8a-c) yield exclusively ...
Conformation and ortho steric effects in a series of 2-(pyrazol-1-yl)quinolines

Kumar, Dalip (Wiley, 1996-04)

Nine 2-(pyrazol-1-yl)-4-methylquinolines bearing substituents on the pyrazole 3- or 5-positions (H, Me, Et, i-Pr, t-Bu) were regioselectively synthesized either using the direct condensation of 2-chloro-4-methylquinoline ...
The Local Hard−Soft Acid−Base Principle: A Critical Study

Roy, Ram Kinkar (ACS, 1997)

The recently proposed local hard−soft acid−base principle characterizes the reactive centers of two systems on the basis of equal Fukui functions or/and equal local softnesses. We make a quantum chemical study of this ...
Hypervalent Iodine Oxidation of 1, 3, 5-Trisubstituted Pyrazolines: A Facile Synthesis of 1,3,5-Trisubstituted Pyrazoles

Kumar, Dalip (Taylor & Francis, 1997)

1, 3, 5-Trisubstituted pyrazolines (1a–i) undergo facile oxidation to the corresponding pyrazoles (2a–i) in the presence of iodobenzene diacetate.
A Facile Synthesis of 5-Methyl-1-(phenyl/heterocyclyl)-4-trifluoroacetylpyrazoles

Kumar, Dalip (RSC, 1997)

Treatment of substituted hydrazines (2a–d) with 3-acetyl-4-ethoxy-1,1,1-trifluorobut-3-en-2-one (1) yields the title compounds (3a–d) whereas methylhydrazine on similar treatment gives 4-acetyl-1-methyl-3-trifluoromethylpyrazole
Structural Sensitivity as a Measure of Redundancy

Barai, Sudhir Kumar (ASCE, 1997)

The conventional definition of redundancy is applicable to skeletal structural systems only, whereas the concept of redundancy has never been discussed in the context of a continuum. Generally, structures in civil engineering ...
Time-delay neural networks in damage detection of railway bridges

Barai, Sudhir Kumar (Elsiever, 1997-01)

The recent developments in multilayer perceptron using the backpropagation algorithm, has opened up new possibilities in structural identification. Limitation of traditional neural networks (TNN) in dealing with patterns ...
Local Softness and Hardness Based Reactivity Descriptors for Predicting Intra- and Intermolecular Reactivity Sequences: Carbonyl Compounds

Roy, Ram Kinkar (ACS, 1998)

The DFT-based reactivity descriptors “local softness” and “local hardness” are used as reactivity indices to predict the reactivity sequences (both intramolecular and intermolecular) of carbonyl compounds toward nucleophilic ...

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