Theoretical investigation on molecular structure, vibrational spectra, HOMO-LUMO, NBO analysis and hyperpolarizability of 2-(Trifluoroacetyle)acetophenone
In this work, the experimental and theoretical spectra of 2-(trifluoroacetyle)acetophenone (2TFAAP) are studied and FT-IR and FT-Raman spectra of title molecule have been recorded in the region 4000–400cm?1 and 3500–¬100cm?1, respectively. The structural and spectroscopic data of the molecule in the ground state have been calculated by using Hartree-Fock and density functional theory method with the B3LYP/6-31G basis sets. The vibrational frequencies are calculated and scaled values are compared with the experimental FT-IR and FT-Raman spectra. The DFT (B3LYP/6-31G) calculations are more reliable than the ab initio HF/6-31G calculations for the vibrational study of (2TFAAP). The optimized geometric parameters (bond lengths and bond angles) are compared with experimental values of the molecule. Stability of the molecule was analyzed using NBO analysis. Thermal properties of the molecule have been calculated for various range of temperature and HOMO-LUHO energies also calculated, it shows that the charge transfer occurs within the molecule.
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From Conflict to Accord and a Decade Thenceforth- The Plight of Internally Displaced Persons in Bodoland and the Law
India has an age old unbroken history of welcoming and providing warm hospitality to an endless inundation of men and women of diverse creeds, cultures and races. However, when it comes to its own citizens who are displaced due to conflicts, the situation is entirely different and awfully pathetic. The IDPs of Bodoland are facing the same. They are devoid of basic rights and amenities. In the absence of a comprehensive law pertaining to protection and rehabilitation of conflict induced IDPs, their problems have been aggravated. In view of the forgoing a study of the genesis of Bodoland, history of ethnic conflicts in Bodoland, condition of the IDPs created by these conflicts and legal response to the needs of these IDPs has assumed paramount importance. This paper aims to shed light on these not so talked about problems of the people of Bodoland and also makes a humble attempt advancing a few suggestions towards remedying the same.
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23. Spectroscopic (FT-IR, FT-Raman and NMR) investigations, quantum chemical studies, Fukui function, magnetic susceptibility, HOMO- LUMO, NBO, and NLO properties of 1(4- nitrophenyl)ethanone |
M. Karunanidhi, V. Balachandran, B. Narayana, K. Anitha and M. Karnan |
Abstract |
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Category : Physical Sciences | Sub Category : Computational Physics |
Spectroscopic (FT-IR, FT-Raman and NMR) investigations, quantum chemical studies, Fukui function, magnetic susceptibility, HOMO- LUMO, NBO, and NLO properties of 1(4- nitrophenyl)ethanone
The FT-IR, FT-Raman spectra of 1(4-nitrophenyl)ethanone (NPE) were recorded in the region 4000-400 cm-1 and 4000-100 cm-1 and analyzed. Optimized molecular structure, vibrational wavenumbers, corresponding assignments regarding NPE has become screened tentatively as well as hypothetically using Gaussian 09 program package. The geometrical parameters of the title compound are in agreement with the experimental data. Natural bonding orbital (NBO) assessment has been completed with a reason to clarify charge transfer or conjugative interaction, the intramolecular re-hybridization and delocalization of electron density within the molecule. From the MEP analysis, it is clear that the negative electrostatic potential regions are mainly localized over carbonyl group and phenyl ring are possible sites for electrophilic attack and the positive regions are localized at all the hydrogen atoms, indicating possible sites for nucleophilic attack. Local reactivity properties have been investigated using quantum chemical parameters and Fukui function analysis. The first and second-order hyperpolarizabilities were calculated. The calculated first order hyperpolarizability is commensurate with the documented worth of very similar derivatives and could be an interesting object for more experiment on nonlinear optics. The HOMO and LUMO energies also confirm that charge transfer occurs within the molecule. The NMR spectral assessment had been made choosing structure-property relationship by chemical shifts along with the magnetic shielding effects regarding the title compound. The magnetic susceptibility and thermodynamic property of the title compound for various temperatures also be discussed.
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Implementation of LSB Steganography Technique on FPGA for Highly Secured Image
Steganography is skill of hiding secret messages or hiding secret images so that only the writer and the intended recipient are aware from hidden information .Steganography is an powerful technique in terms of any type of carrier which is hiding technique that develops stimulating structures to fruitfully & successfully hide information (may be a text or an image ) in color images. Digital steganography is basically about hiding a file in, or adding a file to, another file, called the carrier file, such that the carrier file is not changed enough to raise suspicion that something may be concealed within it or appended to it. The steganography scheme on hardware platform shows huge potential by means of various advantages such as high speed implanting, specific hardware dependency, and low power consumption etc. Current developments favor using digital images, carrier files as the cover file to hide another file that contains the secret information in the form of either text or image that means carrier file. Hardware stenographic modules applied in a processor platform like FPGA which offer some essential additions to the existing benefits of software based stego systems. It also offers the Embedding rate which is very high when compared to the systems in software domain. LSB method representing a high imbedding capacity.
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Phenomenological Studies and its application in Dental Research
Research in Dentistry encompasses ingenious effort embarked upon in a methodical way to enhance the stock of information including understanding of man, culture and society, and the use of this information to devise new applications in dental well being of individual or society. Qualitative research, much like what a dentist does in an office visit, can seem intuitive and almost common sense in nature. Yet behind that research, when it is done well, lie years of training and practice, rules of evidence, guidelines for rigor, and various sub-specializations in its pursuit. Phenomenological research is a form of qualitative research which uses a person’s perception of the meaning of an event. By looking at multiple perspectives of the same situation of a community, a researcher can make generalizations of the experience. This is a method of research rarely used in the Dental investigative stream. Hence this review was conducted to evaluate the probability and prospect of Phenomenological studies in Dental research.
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Digitalized terrorism -the technological advancement of crime
'The start of new century may have seen a decline in the number of incidents of 'traditional' terrorism such as hijackings and kidnappings but the lethality of the terrorist potential has risen to a frightening degree with the advent of digitalized terrorism , and its links to computer technology. The vulnerability of the critical infrastructure has led to increasing concern that it will be the target of terrorist attacks. In this highly topical study the authors examine the new terrorist tools and their appalling capacity for the destruction of human systems. The authors claim that the technological revolution has effectively 'democratized' computer knowledge so that the forces of law and order no longer have an inherent advantage of power and privilege. Their special challenge in the new century will be to match the resourcefulness and ingenuity of their terrorist adversaries. The purpose of this paper is to explore how the Internet is altering the traditional concept of terrorism. What are the common Ways of terrorists attacks Cyber-terrorism or digitalized terrorism is a catastrophic phenomenon that has not yet attracted the attention of the Indian Legislature exhaustively. The paper consider whether there is a need to react to digitalized terrorism and if so, to what extent?
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Detection of similar pattern of chhattisgarhi dialects through speech recognition using wavelet transformation
This paper will presents a method of finding a relations between similar speeches signals which are speaker independent taken from common set of samples of Chhattisgarhi language and dialects commonly spoken at different regions of Chhattisgarh. The objective of this paper is to detect similar and dissimilar patterns of different Chhattisgarhi dialects through wavelet analysis methods which are useful for complex speech signal analysis. Through wavelet transforms parameters are extracted from speech corpus and then relations are established.
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Dependency based query answering of the simple english text
The improvement of current Question Answering (QA) systems relies on finding ways to support the traditional statistic approach to QA with logic reasoning. In this presentation we show one way of supporting an Interactive Question answering system with logic reasoning. The most likely answer to a question by searching a predicate format of topic-arranged question patterns and responses. Answer Finder is a framework for the development of question-answering systems. Answer Finder is currently being used to test the applicability of graph representations for the detection and extraction of answers. In this paper we briefly describe Answer Finder and introduce our method to learn graph patterns that link questions with their corresponding answers in arbitrary sentences. The method is based on the translation of the logical forms of questions and answer sentences into graphs, and the application of operations based on graph overlaps and the construction of paths within graphs. The method is general and can be applied to any graph-based representation of the contents of questions and answers.
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Forced migration & asylum claims on the basis of sexual orientation: a demand of justice under the refugee law
Sex, Gender and Sexual orientation are a deep rooted part of human identity. Unfortunately sexual orientation is not explicitly documented in any international human rights documents and humanitarian laws. Except Heterosexual orientation, no others are in mainstream. Undoubtly Sexual Minority (Lesbian, Gay, Bisexual, Transgender and Intersex (LGBTI)) is also part of human community, so as they are entitled to all human rights on an equal basis with others. But homosexuality is punishable in several countries and misleadingly members of sexual minority people considered as homosexuals further Criminals. Extralegal violence and Discrimination against those are also common. Sexual minorities are forced to remain underground. LGBTI individuals are forced to lead lives in secrete. Despite recent steps forward in the recognition of sexual minority’s rights, the persecution of these people because of their sexual orientation and gender identity is going on continuously. Persecution directed against individuals because of their real or presumed sexual orientation is also a humanitarian issue, as is any persecution. Determination of Refugee Claims based on sexual orientation needs special attention. There are legitimate claims for LGBTI people to gain refugee status under the 1951 UN Convention relating to the Status of Refugees (the Geneva Convention”). This Article examines the causes of persecution on the basis of sexual orientation moreover how International Law is embarking upon the problem, most notably the regional legal approach on this issue of persecution, This article suggests that there is a discernible national response in the courts and tribunals of all over world to sexual orientation-based refugee claims.
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