Dr.Elvy Rahmi

Laporan Pelaksanaan Penelitian Dosen Kompetitif Dosen Katagori penelitian pengembangan pendidikan tinggi

Penelitian Kompetitif dosen katagori penelitian pengembangan pendidikan tinggi : Pengembangan buku ajar kimia dasar II berbasis riset untuk semester II Tadris Kimia IAIN Batusangkar

STUDI CELAH ENERGY 1,3,4 MONOMER DAN DIMER TIADIAZOL TERSUBSTITUSI-BH2

<p style="margin: 1em 0px; color: #111111; font-family: Arial, Verdana, Helvetica, sans-serif; font-size: 11.2px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: 2; text-align: left; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; background-color: #fafafa;">The band gap of a 1,3,4 thiadiazole of monomer and dimmer in anti position, monomer and dimer of its – BH₂<span class="Apple-converted-space"> </span>substituted of those compounds had been studied by Calzaferri method. The optimized geometry had been obtained by optimizing the bond length (l) arA bond angel (α). The bond surface (δ) was not been optimized since those molecules were assumed to be planar. The band gap was determined by measuring the different of HOMO and LUMO of the optimal condition. From there studies it were obtained that the Eg 1,3,4 thiadiazole monomer ard dimer in anti position, monomer and dimer of its substiruted - BH₂<span class="Apple-converted-space"> </span>were 4,35793 eV; 3.31008eV ; 4.8900eV ;3,09322 eV; 3.11124 eV, respectively. Based on Eg. valued it was concluded that monomer substituted by -BH₂, 1,3,4 thidiazole diamer in anti position and dimmer of its substituted - BH_{2<span class="Apple-converted-space"> </span>}have Eg in semiconductor range (1,0-3,5 eV). The 1,3,4 thiadiazole monomer had Eg in the isolator range.</p><p style="margin: 1em 0px; color: #111111; font-family: Arial, Verdana, Helvetica, sans-serif; font-size: 11.2px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: 2; text-align: left; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; background-color: #fafafa;">Key words: Monomer, Dimer, Tiadiazol Tersubstitusi-BH2</p>

STUDI MOLEKUL m2N2 DENGAN GRUP SIMETRI D~h DAN D2h MENGGUNAKAN METODE AB INITIO

<p style="margin: 1em 0px; color: #111111; font-family: Arial, Verdana, Helvetica, sans-serif; font-size: 11.2px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: 2; text-align: left; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; background-color: #fafafa;">The study on molecule m₂N₂<span class="Apple-converted-space"> </span>(m=H, Li, Na, Be, Mg, B, Al, C, Si, N, P, O, S, F, Cl) with symmetrical groups D_{~h<span class="Apple-converted-space"> </span>}and D_{2h<span class="Apple-converted-space"> </span>}had been conducted by using Ab Initio method. As a part of HyperChem pro 6.0, this program was operated with Pentium 4. The research involved a number of linear cyclic molecules m-N-N-m as well as m-N-m-N. As the result of the computation process, it was found that generally the cyclic molecules m₂N_{2<span class="Apple-converted-space"> </span>}were more stable than those of the other linear molecules signed with the smaller total energy. It was also found that the most stable linear molecules were NºN resulted from the optimalization of Cl-N-N-Cl with the total molecule energy: -637778.1251 kcal/mol. Meanwhile, the most stable cyclic molecules were S-N-S-N with the total molecule energy: -560789.9726 kcal/mol. </p><p style="margin: 1em 0px; color: #111111; font-family: Arial, Verdana, Helvetica, sans-serif; font-size: 11.2px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: 2; text-align: left; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; background-color: #fafafa;">Key words: cyclic molecule, ab initio</p>