• Bulletin of the Korean Chemical Society
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• v.28 no.12
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• pp.2310-2314
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• 2007

Stable molecular conformations were calculated for the p-tert-butylcalix[4]arene crown ether bridged at the lower rim with pyridyl unit (1) in the various conformers and their potassium-ion complexes. The structures of three distinct conformations have been optimized using DFT B3LYP/6-31G(d,p) method. Relative stability of free host 1 is in following order: cone (most stable) > partial-cone > 1,3-alternate conformer. For two different kinds of complexation mode, the potassium cation in the crown-ether moiety (cr) has much better complexation efficiency than in the benzene-rings (bz) pocket for all three kinds of conformation of host molecule 1. The relative stability of complex (1+K+) in the cr-binding mode is in following order: partial-cone (most stable) ~ cone > 1,3-alternate conformer.

• Bulletin of the Korean Chemical Society
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• v.29 no.10
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• pp.1893-1897
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• 2008

We have performed DFT calculations to investigate the conformational characteristics and hydrogen bonds of the p-tert-butylcalix[5]arene (1) and p-tert-butylcalix[4]arene (2). The structures of different conformers of 1 were optimized by using B3LYP/6-31+G(d,p) method. The relative stability of the various conformers of 1 is in the following order: cone (most stable) > 1,2-alternate > partial-cone > 1,3-alternate. The relative stability of four conformers of 2 is in the following order: cone (most stable) > partial-cone > 1,2-alternate > 1,3-alternate. The primary factor affecting the relative stabilities of the various conformers of the 1 and 2 are the number and strength of the intramolecular hydrogen bonds. The hydrogen-bond distances are discussed based on different calculation methods.

• Bulletin of the Korean Chemical Society
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• v.29 no.3
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• pp.541-545
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• 2008

Stable molecular isomers were calculated for the azobenzene crown ether p-tert-butylcalix[4]arene (1) in the host and their alkali-metal-ion complexes. The structures of two distinct isomers (cis and trans) have been optimized using DFT B3LYP/6-31G(d,p) method. Trans isomer of 1 is found to be 11.69 kcal/mol more stable than cis analogue. For two different kinds of complexation mode, the alkali-metal-cation in the crown-ether moiety (exo) has much better complexation efficiency than in the benzene-rings (endo) pocket for both isomers of 1. Sodium ion has much better complexation efficiency than potassium ion in all kinds of complexation mode with host 1. The Na+ complexation efficiency of the trans-complex (1) in the exo-binding mode is 8.24 kcal/mol better than cis-exo analogue.

• Bulletin of the Korean Chemical Society
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• v.30 no.3
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• pp.589-594
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• 2009

We have performed DFT B3LYP/6-31G(d,p) calculations to investigate the complexation behaviors of the ethyl ester derivative of p-tert-butylcalix[6]arene (1) toward a variety of alkylammonium ions. We have studied the binding sites of these host-guest complexes focusing on the p-tert-butylcalix[6]arene pocket (endo) of 1. The smaller alkylammonium cations have the better complexation efficiency than the bulkier alkylammonium ions with the p-tert-butylcalix[6]aryl ester. The hydrogen-bonding of N-H$\ldots$O is one of the important factors for the complexation behavior of the p-tert-butylcalix[6]aryl ester, in addition to the NH-aromatic π, CH-aromatic π and electrostatic interactions, and the steric hindrance of alkylammonium cation. The hydrogen-bonded distances and angles of N-H$\ldots$O are reported for the complexes of the p-tert-butylcalix[6]aryl ester with various alkylammonium ions.

• Bulletin of the Korean Chemical Society
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• v.27 no.11
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• pp.1737-1740
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• 2006

The optimized structures and complexation energies of bis(18-crown-6-ether) analogue (2) of Trgers base (1) with a series of primary alkylbisammonium ions have been calculated by DFT B3LYP/6-31G(d,p) method. The calculated complexation efficiency (-142.84 kcal/mol) of 2 for butane-1,4-diylbisammonium guest is better than twice of the value (-61.40 kcal/mol) for butylammonium ion. The multiple hydrogen-bond abilities for the complexes are described as the function of the length of the alkyl substituents of the bisammonium guests with normal-alkyl chain [$-(CH_2)_{n-}$, n = 4-8]. The longer bisammonium guest shows the stronger hydrogen-bonding characterizations (the distance and the quasi-linear angle of the N-H…O) to the host 2 than the shorter bisammonium ions. These calculated results agree with the experimental data of the complexation of 2 with bisammonium salts ([$NH_3(CH_2)_nNH_3$] $Cl_2$).

• Journal of the Korean Ceramic Society
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• v.54 no.3
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• pp.217-221
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• 2017

Improvement studies of existing phosphors are needed for use in light emitting diodes (LEDs). Among the phosphors discovered recently, the SLA ($SrLiAl_3N_4:Eu^{2+}$) is a phosphor that has a narrow width. It is now known as a good red phosphor that meets the industry's needs for warm white (color temperature ranging from 2700 to 4000 K) and high CRI (> 80). However, SLA phosphors are obtained from difficult synthetic methods. All commercially available phosphors should be derived from the general solid state synthesis method. The phosphors produced by difficult synthetic methods will inevitably fall out of price competitiveness and will be scrapped. This study succeeded in synthesizing SLA ($SrLiAl_3N_4:Eu^{2+}$) phosphors by using a general solid phase synthesis method based on the reaction energy obtained from DFT calculations. As a result, we found an optimal solid state synthesis method for SLA phosphors.

• Proceedings of the Korean Vacuum Society Conference
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• 2013.08a
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• pp.135-135
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• 2013

The electronic and adsorption structures of Mg and p-tert-butylcalix[4]arene (p-TBCA) adsorbed onto a Ge(100) surface under a variety of sample conditions were characterized using high-resolution photoemission spectroscopy (HRPES) and their corresponding DFT calculation results. Interestingly, after 0.10 ML p-TBCA molecules had been adsorbed onto a Ge(100) surface, subsequent adsorption of a small amount of metallic Mg (~0.10 ML) resulted in the formation of a capped structure inside the pre-adsorbed p-TBCA molecules. The adsorption structures resulting from further deposition of Mg (~0.50 ML) onto the Ge(100) surface were monitored based on the surface charge state and Mg 2s core level spectrum. Work function measurements clearly indicated the electronic structures of the Mg and p-TBCA adsorbed onto the Ge(100) surface. Moreover, we confirmed that three different adsorption structures are experimentally favorable at room temperature through DFT calculation results.

• Proceedings of the KSR Conference
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• 1998.11a
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• pp.280-287
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• 1998

In this paper, Dynamic Fault Tree algorithm(DFT algorithm) is presented. This new algorithm provides a concise representation of dynamic fault tolerance system structure with redundancy, dynamic redundancy management and complex fault ＆ error recovery techniques. And it allows the modeler to define a dynamic fault tree model with the relative advantages of both fault tree and Markov models that captures the system structure and dynamic behavior. This algorithm applies to TMR and Dual-Duplex systems with the dynamic behavior and show that this algorithm captured the dynamic behavior in these systems with fault ＆ error recovery technique, sequence-dependent failures and the use dynamic spare. The DFT algorithm for solving the problems of the systems is more effective than the Markov and Fault tree analysis model.

• Journal of Korea Society of Industrial Information Systems
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• v.22 no.2
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• pp.43-52
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• 2017

Pattern Analysis is One of the Most Important Techniques in the Signal and Image Processing and Text Mining Fields. Discrete Fourier Transform (DFT) is Generally Used to Analyzing the Pattern of Signals and Images. We thought DFT could also be used on the Analysis of Text Patterns. In this Paper, DFT is Firstly Adapted in the World to the Sentence Plagiarism Detection Which Detects if Text Patterns of a Document Exist in Other Documents. We Signalize the Texts Converting Texts to ASCII Codes and Apply the Cross-Correlation Method to Detect the Simple Text Plagiarisms such as Cut-and-paste, term Relocations and etc. WordNet is using to find Similarities to Detect the Plagiarism that uses Synonyms, Translations, Summarizations and etc. The Data set, 2013 Corpus, Provided by PAN Which is the One of Well-known Workshops for Text Plagiarism is used in our Experiments. Our Method are Fourth Ranked Among the Eleven most Outstanding Plagiarism Detection Methods.

• The Journal of the Acoustical Society of Korea
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• v.7 no.2
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• pp.26-38
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• 1988

This paper describes three methods for the estimation of the impulse reponse in an indoor acoustic transfer system which rather has long reverberation time by the cross spectrum. The first method, which is the conventional one, will use the white noise as the source signal. Therefore, the very long time window data and numerous number of DFT are necessary for this estimation. The second method has been disigned in order to shorten the length of time window of the first method by using a burst of noise as the source signal. The third method which will be suggested in this paper uses too types of definite signal with short duration time of the source signal. According to the view point of computation capacity, and estimation accuracy of the impulse response, the compared experimental results show that the third method will be better than the others.