• Bulletin of the Korean Chemical Society
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• 제28권12호
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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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• 제29권10호
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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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• 제29권3호
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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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• 제27권11호
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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 ([$NH_3(CH_2)_nNH_3$] $Cl_2$).

• 대한전자공학회:학술대회논문집
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• 대한전자공학회 2002년도 하계종합학술대회 논문집(4)
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• pp.171-174
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• 2002

This paper presents an implementation method of phasor measurement device, which is based on the FPGA implementation of the sliding-DFT The design is verified by the timing simulation of its operation. The error effect of coefficient approximation and frequency deviation in the recursive implementation of the sliding-DFT is analytically derived and verified with the computer simulations.

• 한국지능시스템학회:학술대회논문집
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• 한국퍼지및지능시스템학회 2001년도 춘계학술대회 학술발표 논문집
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• pp.237-240
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• 2001

In this work, we will present an iris pattern recognition method as a biometrically based technology for personal identification and authentication. For this, we propose a new algorithm for extraction unique feature from images of the iris of the human eye and representing these feature using the discrete fourier transform. From the computational simplicity of the adopted transform, we can obtain more fast and efficient results than previous ones.

• Bulletin of the Korean Chemical Society
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• 제35권12호
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• pp.3514-3520
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• 2014

Molecular structures of the various conformers of para-bromocalix[4]aryl derivatives 1-4 were optimized using the DFT B3LYP calculation method. The total electronic and Gibbs free energies and normal vibrational frequencies of the different structures (CONE, partial cone (PACO), 1,2-Alternate(1,2-A) and 1,3-Alternate(1,3-A)) were calculated from the four kinds of para-bromocalix[4]aryl derivatives. The B3LYP/6-31G(d,p) calculations suggested the following: 1(PACO) is the most stable among four conformers of 1; 2(CONE) is the most stable among five conformers of 2; 3(PACO) is the most stable among four conformers of 3; 4(1,3-A) is the most stable among four conformers of 4. All the most stable structures optimized by the B3LYP calculation method were in accordance with the experimental crystal structures of 1-4. The calculated IR spectra of the various conformers (CONE, PACO, 1,2-A and 1,3-A) of 1-4 were compared.

• 한국전자통신학회논문지
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• 제3권4호
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• pp.260-265
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• 2008

수용가 시스템에서 발생하는 아크고장은 전기화재의 직접적인 원인이 되지만 기존의 고장검출 메커니즘으로는 확인이 어렵다. 따라서 본 연구에서는 전기화재의 주 원인이 되고 있는 아크고장의 원인을 분석하고 아크고장 기본 검출 메커니즘을 설계하였다. 또한 아크고장 판단의 정확도를 제고시킴으로써 오동작을 최소화할 수 있는 신호처리 기반의 아크고장 판단 방법론을 제안하였다. 끝으로, 하나의 돌입전류에 대해 이산 프리에 변환(DFT)과 이산 웨이블릿 변환(DWT)을 적용, 그 특성을 분석함으로써 신호척리 기반 고장판단 기법의 적용 방법론을 보였다.

• 전기학회논문지
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• 제57권9호
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• pp.1485-1490
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• 2008

This paper proposes a new Fourier transform-based phasor estimation method to eliminate the adverse influence of the exponentially decaying dc offsets when Discrete Fourier Transform (DFT) is used to calculate the phasor of the fundamental frequency component in a relaying signal. By subtracting the result of odd-sample-set DFT from the result of even-sample-set DFT, the information of dc offsets can be obtained. Two dc offsets in a relaying signal are treated as one dc offset which is piecewise approximated in one cycle data window. The effect of the dc offsets can be eliminated by the approximated dc offset. The performance of the proposed algorithm is evaluated by using computer-simulated signals and EMTP-generated signals. The algorithm is also tested on a hardware board with TMS320C32 microprocessor. The evaluation results indicate that the proposed algorithm has the stable and accurate eliminating performance even if the input signal contains two decaying dc components having different time constants.

• Bulletin of the Korean Chemical Society
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• 제29권7호
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• pp.1374-1378
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• 2008

Using DFT B3LYP/6-31+G(d,p)//B3LYP/6-31G(d,p) calculation method, stable molecular structures were optimized for the p-tert-butylcalix[4]arene functionalized at lower rim by cage-annulated crown ether (1) in two different conformers and their potassium-ion complexes. Cone conformer of free host 1 was slightly more stable than partial-cone conformer. For two different kinds of complexation mode, the potassium ion in benzene-rings (bz) pocket showed comparable complexation efficiency with the cation in cage-annulated crown-ether (cr) for the cone and partial-cone conformers of 1. The complex (1${\bullet}K^+$) in the cr-binding mode for the partial-cone conformer was more stable than the cone conformer for B3LYP/6-31G(d,p) geometry optimization. However, $1_{(cone)}{\bullet}K^+$(cr) showed lower single-point energy than the $1_{(pc)}{\bullet}K^+$(cr) for B3LYP/6- 31+G(d,p) calculation method.