7691. 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 |
Pdf
|
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.
Please Login using your Registered Email ID and Password to download this PDF.
This article is not included in your organization's subscription.The requested content cannot be downloaded.Please contact Journal office.Click the Close button to further process.
[PDF]
Study of The relationship between emotional intelligence of parents and Parenting style with academic success in Students
Due to the influence of emotional factors on child rearing method and the role of parenting style in Thought, Behavior and their academic success, this study aimed to determine the association between parenting style and academic success in Students in Harsin, Iran. This study is a descriptive study of correlation type. Statistical sample are 284 students in first year of high school (164 boys and 120 girls) in school year 2011-2012 in Harsin, Iran. The data collection instrument for the measurement of emotional intelligence parental is Emotional Intelligence Questionnaire shrink and for Measure parenting style is Parenting styles questionnaire. And Academic success was assessed by the student's end of the semester grade. Data was analyzed by SPSS software and Pearson correlation coefficient and simple regression. Between emotional intelligence and authoritarian parenting style, authoritative parenting practices, there is a significant positive relationship. The relationship between emotional intelligence and permissive parenting style was found to be negative and significant. The results of the analysis of the data shows that between authoritarian parenting practices and children's academic success (48/0 = r) and authoritarian (33/0 = r) there is a significant positive relationship. And there is a significant negative relationship between the academic success of students and permissive parenting style (6/0- = r). In general we conclude that emotional intelligence is related to parents' parenting style, and parenting style, in turn, is related to student's educational success. And forceful approach is more associated with academic success.
Please Login using your Registered Email ID and Password to download this PDF.
This article is not included in your organization's subscription.The requested content cannot be downloaded.Please contact Journal office.Click the Close button to further process.
[PDF]
Synthesis and antimicrobial activity of some 4 - oxo – thiazolidines-5-acetic acids
4- Oxo- thiazolidines substituted in 2 and 3 positions exhibit a wide range of biological activities. A series of 4-oxo-thiazolidine (4 a-o) have been obtained by cyclisation of various Schiff’s base (3) with thiomalic acid. The Schiff’s bases (3) are obtained by the reaction of 4 – Methyl cinnamoyl hydrazine with appropriate benzaldehyde. The product is characterized by spectral and analytical data. Most of the tested compounds show promising antibacterial activity.
Please Login using your Registered Email ID and Password to download this PDF.
This article is not included in your organization's subscription.The requested content cannot be downloaded.Please contact Journal office.Click the Close button to further process.
[PDF]
The Comparison of Personality Features among the Students due to their positive and Negative Aspects to the Drugs among the Fourth grade Students in Ilam
This study aims to examine the personality features among the students due to their positive and negative aspects to drugs in the fourth grade student’s addiction in Ilam city. The study society includes; 963 male, fourth-grade students in Ilam. They were chosen 274 persons as an example – table and they were tested by drug – tendency questionnaire, then they were chosen 60 persons as the main example. There were 30 persons who took the highest marks, they were entitled the group with positive tendency to use drugs, besides they were 30 persons who took the least marks as the negative aspect, they took M.M.P.I questionnaire, there were used t-statistical methods of independent groups to test the research hypotheses. Results show that there are different between depression, Schizophrenia, Paranoia, the student’s psychological weakness due to the positive and negative view to drugs. The results show that the students who were positive view to drugs took the highest marks in the fore mentioned psychological disorders than the students who had negative view to drugs.
Please Login using your Registered Email ID and Password to download this PDF.
This article is not included in your organization's subscription.The requested content cannot be downloaded.Please contact Journal office.Click the Close button to further process.
[PDF]
The confine of criminal law intervention in media
As a public communication tool, mass media is the best instrument to achieve radical rights such as free opinion, free expression and free information/communication. Since radical laws are not limitable – except than necessary cases pointed out in international documents (Human Rights Declaration, Article 119; International Convent on Civil and Political Rights, Articles 19 & 20) – there should be justified grounds and principles to control and monitor mass media by penal tools as the most important limiting factor. To this end, it is only damage principle in extensive damages criminalization that leads into lowest criminal law interferences in media field. Other basics including public interest, legal patriarch and legal moralism pave the grounds for government to use such basics in order to interfere in basic rights and also media field.
Please Login using your Registered Email ID and Password to download this PDF.
This article is not included in your organization's subscription.The requested content cannot be downloaded.Please contact Journal office.Click the Close button to further process.
[PDF]
The relation between insurance development and economic growth in Iran
This paper empirically examines the existence of casual relation between insurance sector development and economic growth in Iran for the period 1960-2010. In this investigation we apply the Augmented Dickey-Fuller Unit Root test, the Johansen’s Cointegration test and the Granger Causality Wald test based on Vector Autoregression (VAR) model. According to the obtained results, there is a unidirectional causality relation from insurance development to economic growth. Therefore, we conclude that insurance development is an important prerequisite for stimulating economic growth in Iran. These results confirm the supply-leading theory.
Please Login using your Registered Email ID and Password to download this PDF.
This article is not included in your organization's subscription.The requested content cannot be downloaded.Please contact Journal office.Click the Close button to further process.
[PDF]
The Role of Men in Family Planning Decision-Making in Ilorin West Local Government Area of Kwara State, Nigeria
Rapid population growth is critical especially in developing countries because rapid population growth is often time not matched with the socio-economic demands of the people. For instance prolonged high fertility rate may lead to a relatively high proportion of children and high dependency burden and eventual poverty and other social vices.
Please Login using your Registered Email ID and Password to download this PDF.
This article is not included in your organization's subscription.The requested content cannot be downloaded.Please contact Journal office.Click the Close button to further process.
[PDF]
The role of perceived leader integrity, ethical climate and perceived organizational support on organizational commitment
The organizational commitment helps business executives effectively implements ethical leadership in organizations. To improve organizational commitment, business executives depend greatly on perceived of leader integrity (PLI). PLI is particularly relevant in architect the ethical leadership structure of organizations in order to ensure employees are modelled with ethical decisions that are critical to the organizations’ sustainability. At the same time, an ethical climate concept proposes a system that guides the ethical comprehension for better commitment towards the organizations. While perceived organizational support (POS) is a support system within the organization that compensate employees in lieu to commitment demonstrated. This study makes a significant contribution by developing a proposed model as a methodological example which can be useful for tracking the degree of PLI, ethical climate and POS on organizational commitment in profit oriented organizations and the non profit oriented organizations.
Please Login using your Registered Email ID and Password to download this PDF.
This article is not included in your organization's subscription.The requested content cannot be downloaded.Please contact Journal office.Click the Close button to further process.
[PDF]
Vibrational Spectroscopic Studies, NMR and NBO Calculations of 3-Hydroxy Benzylidyne Trifluoride
The FT-IR and FT-Raman spectra of 3-hydroxy benzylidyne trifluoride(3HBT) have been recorded in the range of 4000–400 cm-1 and 3500–50 cm-1 respectively. The molecular geometry and vibrational frequencies in the ground state are calculated using the B3LYP method with 6-311+G(d, p) and 6-311++G (d, p) basis sets. The computed values of frequencies are scaled using a suitable scale factor to yield good coherence with the observed values. Most of the modes have wave numbers in the expected range. The calculated HOMO–LUMO energy gap shows that charge transfer occur within the molecule. NBO analysis has been performed in order to elucidate charge transfers or conjugative interaction, the intra-molecule hybridization and delocalization of electron density within the molecule. The total energy distribution (TED) has also been calculated for each mode of the vibration of the molecule. Key words : FTIR, FT Raman, 3HBT, DFT, HOMO-LUMO, NBO.
Please Login using your Registered Email ID and Password to download this PDF.
This article is not included in your organization's subscription.The requested content cannot be downloaded.Please contact Journal office.Click the Close button to further process.
[PDF]
A comparative survey of routing protocols in mobile ad hoc networks
A "Mobile Ad hoc Network" (MANET) is an independent system where mobile hosts are connected by wireless links without any of the preexisting administration. Each node acts as a host and sometimes as a router to forward packets to other nodes. So Routing protocol plays an important role in MANETs because it is designed with self-motivated topology, mobile host, distributed environment and limited battery power. In previous researches, a lot of routing protocols were developed for MANETs such as CGSR, DSR and ZRP. This paper evaluates these protocols by on their uniqueness, functionalities, pros and cons. This paper also emphasizes on enhancement of different protocol’s performance.
Please Login using your Registered Email ID and Password to download this PDF.
This article is not included in your organization's subscription.The requested content cannot be downloaded.Please contact Journal office.Click the Close button to further process.
[PDF]