Structure of the benzene center dot center dot center dot ICI complex: A UVPES and ab initio molecular orbital study

UVPES studies and ab initio and DFT computations have been done on the benzene...ICl complex; electron spectral data and computed orbital energies show that donor orbitals are stabilized and acceptor orbitals are destabilized due to complexation. Calculations predict an oblique structure for the complex in which the interacting site is a C=C bond center in the donor and iodine atom in the acceptor, in full agreement with earlier experimental reports. BSSE-corrected binding energies closely match the enthalpy of complexation reported, and the NBO analysis clearly reveals the involvement of the pi orbital of benzene and the sigma* orbital of ICl in the complex.

Nucleophilic additions to 4-substituted snoutanones: getting a measure of long range electrostatic and orbital control of pi-face selectivity

Pentacyclic ketones 10a-e (snoutan-9-ones) undergo nucleophilic additions with the same facial preference as the corresponding norsnoutanones 9a-e, but with markedly reduced selectivity, revealing the involvement of electrostatic effects in the former and implying the importance of hyperconjugative orbital interactions in determining pi-face selectivity in the latter systems.

CCD: Connected Component Descriptor for Robust Mosaicing of Camera-Captured Document Images

We propose a robust method for mosaicing of document images using features derived from connected components. Each connected component is described using the Angular Radial Tran. form (ART). To ensure geometric consistency during feature matching, the ART coefficients of a connected component are augmented with those of its two nearest neighbors. The proposed method addresses two critical issues often encountered in correspondence matching: (i) The stability of features and (ii) Robustness against false matches due to the multiple instances of characters in a document image. The use of connected components guarantees a stable localization across images. The augmented features ensure a successful correspondence matching even in the presence of multiple similar regions within the page. We illustrate the effectiveness of the proposed method on camera captured document images exhibiting large variations in viewpoint, illumination and scale.

A comparison of the molecular orbital (ab initio, CNDO and EHT) methods applied to the conformational study of thiocarbonohydrazide in its basic and diprotonated forms

Conformational preferences of thiocarbonohydrazide (H2NNHCSNHNH2) in its basic and N,N′-diprotonated forms are examined by calculating the barrier to internal rotation around the C---N bonds, using the theoretical LCAO—MO (ab initio and semiempirical CNDO and EHT) methods. The calculated and experimental results are compared with each other and also with values for N,N′-dimethylthiourea which is isoelectronic with thiocarbonohydrazide. The suitability of these methods for studying rotational isomerism seems suspect when lone pair interactions are present.

Conformational Analysis and Electronic Structure of Monothiodiacetamide: Normal Coordinate Analysis and Molecular Orbital Study

The infrared spectra of monothiodiacetamide (MTDA, CHaCONHCSCH3) and its N-deuterated compound in solution, solid state and at low temperature are measured. Normal coordinate analysis for the planar vibrations of MTDAd o and -dl have been performed for the two most probable cis-trans-CONHCSor -CSNHCO-conformers using a simple Urey-Bradley force function. The conformation of MTDA derived from the vibrational spectra is supported by the all valence CNDO/2 molecular orbital method. The vibrational assignments and the electronic structure of MTDA are also given.

Simple technique for noise reduction in images retrieved from crystalline storage media

Now that crystals are being considered suitable for high density optical information storage, it is important to reduce the noise levels of retrieved images. The paper describes a simple technique to bring this about.

A new methodology for realizing magnification of holographic images

The article describes a new method for obtaining a holographic image of desired magnification, consistent with the stipulated criteria for its resolution and aberrations.

Role of orbital symmetry in transition metal promoted ring opening reactions of methylenecyclopropanes and cyclobutenes

Transition metals catalyse a variety of organic reactions, of which the ring opening of strained ring organic molecules generated a lot of interest. Theoreticians predicted a metal orbital catalysed pathway, which involved concerted bond breaking and bond forming. On the other hand experimentalists were able to show that the reaction was not proceeding through a concerted pathway by intercepting the intermediates involved. There remained, however, two ring systems methylenecyclopropanes and cyclobutenes—whose reactions with metal complexes seemed to be of a concerted nature. An analysis of the reactions of different metal complexes with these ring systems and the theoretical predictions provide a rationale for understanding these reactions.

Relative Stability of closo-closo, closo-nido, and nido-nido Macropolyhedral Boranes: The Role of Orbital Compatibility

The concept of orbital compatibility is used to explain the relative energies of different macropolyhedral structural patterns such as closo-closo, closo-nido, and nido-nido. A large polyhedral borane condenses preferentially with a smaller polyhedron owing to orbital compatibility. Calculations carried out at the B3LYP/6-31G* level show that the macropolyhedron closo(12)-closo(6) is the most preferred structural pattern among the face-sharing closo-closo systems. The relative stabilities of four-shared-atom closo-closo, three-shared-atom closo-closo, three-shared-atom closo-nido, edge-sharing closo-nido, and edge-sharing nido-nido structures are in accordance with the difference in the number of vertices of the individual polyhedra of the macropolyhedra. When the difference in the number of vertices of the individual polyhedra is large, the stability of the macropolyhedra is also large. Calculations further show that the orbital compatibility plays an important role in deciding the stability of the macropolyhedral boranes with more than two polyhedral units. The dependence of the orbital compatibility on the relative stability of the macropolyhedron varies with other factors such as inherent stability of the individual polyhedron and steric factors.

Conformation And C-N Rotational Barrier Of Dithiocarbamate Esters Nmr And Molecular-Orbital Studies

The variable temperature proton and ambient temperature carbon-13 NMR spectra of S-methyl dithiocarbamate esters have been recorded. The results of the theoretical energy calculations (CNDO/2 and EHT types) together with the experimental data have been interpreted in terms of the molecular conformations. The barrier heights for the rotation about the thioamide C—N bond are calculated using the CNDO/2 method and the results are discussed in terms of the computed charge densities and bond orders.

Orbital diamagnetism of a charged Brownian particle undergoing a birth-death process

Considers the magnetic response of a charged Brownian particle undergoing a stochastic birth-death process. The latter simulates the electron-hole pair production and recombination in semiconductors. The authors obtain non-zero, orbital diamagnetism which can be large without violating the Van Leeuwen theorem (1921).

Molecular orbital studies on some 4-substituted pyridine N-oxides and 4-nitroquinoline N-oxide

The electronic structures of a series of 4-substituted pyridine N-oxides and 4-nitroquinoline N-oxide are investigated using the simple Pariser-Parr-Pople (PPP), a modified PPP, IEH and MINDO/2 methods. The electronic absorption band maxima and dipole moments are calculated and compared with experimental values. The photoelectron spectra of these compounds are assigned. The nature of the N-oxide group is characterized using the orbital population distributions. The antifungal activity exhibited by some of these compounds is discussed in terms of the nucleophilic frontier electron densities, superdelocalizabilities and electron acceptor properties. The effect of the electron releasing as well as the electron withdrawing substituents on the physico-chemical properties is explained.

An algebraic approach to the restoration of images

Two different matrix algorithms are described for the restoration of blurred pictures. These are illustrated by numerical examples.