Papers by Gawang Pamungkas
Open Chemistry
Carboxylic acid–pyridine heterosynthon (CPHS) is one of the most common synthons found in cocryst... more Carboxylic acid–pyridine heterosynthon (CPHS) is one of the most common synthons found in cocrystal packing. Phenylacetic acid (PYC)–nicotinamide (NIC) (PYCNIC) cocrystals were used as a computational model to assess the most important factor in the emergence of the synthon. Geometry optimization was carried out on every possible two molecules of PYC–NIC conformation based on B3LYP-D3BJ/6-311G (d,p). Various energetic parameters, including total energy, interaction energy, and hydrogen bond energy, were used to compare the existing conformation to the putative conformation. The conformation with CPHS has −53.87 kJ mol−1 of single intermolecular hydrogen bond energy (EHB), which is the strongest of all. It turns out that there is no other parameter better than EHB to describe the superiority of CPHS in PYCNIC.
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Rasayan Journal of chemistry, 2020
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Unesa Journal of Chemistry, 2013
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Tujuan dilakukan studi adalah melakukan optimasi struktur senyawa stabil (reaktan dan produk) dan... more Tujuan dilakukan studi adalah melakukan optimasi struktur senyawa stabil (reaktan dan produk) dan keadaan transisi, menentukan struktur keadaan transisi, serta menentukan energi pengaktivan reaksi.
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Abstract. A theoretical study to determine band gap of conjugated porphyrin with Calcium
metal (C... more Abstract. A theoretical study to determine band gap of conjugated porphyrin with Calcium
metal (Ca) has done. Density Functional Theory (DFT) with basis set 6-31 G */B3LYP/grid =
fine (x-fine)/Restricted Kohn-Sham (RKS) was used in computational method. Band gap of
conjugated porphyrin with Ca was determined by the energy difference between the HOMO and
LUMO, a small band gap (Eg ~ 1.1 eV) caused a large absorption power. The result showed
band gap of Ca-porphyrin is 1.09555756 eV. This band gap reflecting ease in excitation of
electron, causing increased of photosensitivity properties Ca-porphyrin. Band gap affect the
electron density in each axis (x, y, and z). Therefore, Ca-Porphyrin is potential to be used as
infrared detector (optical sensor).
Keywords: porphyrin, DFT, HOMO, LUMO, band gap
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Tipe ikatan pada ligan CO dapat dijelaskan dengan teori orbital molekul dan teori ikatan valensi.
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Cacat Kristal (Imperfection)
Cacat dapat terjadi karena adanya solidifikasi (pendinginan) ataupun... more Cacat Kristal (Imperfection)
Cacat dapat terjadi karena adanya solidifikasi (pendinginan) ataupun akibat dari luar.
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Papers by Gawang Pamungkas
metal (Ca) has done. Density Functional Theory (DFT) with basis set 6-31 G */B3LYP/grid =
fine (x-fine)/Restricted Kohn-Sham (RKS) was used in computational method. Band gap of
conjugated porphyrin with Ca was determined by the energy difference between the HOMO and
LUMO, a small band gap (Eg ~ 1.1 eV) caused a large absorption power. The result showed
band gap of Ca-porphyrin is 1.09555756 eV. This band gap reflecting ease in excitation of
electron, causing increased of photosensitivity properties Ca-porphyrin. Band gap affect the
electron density in each axis (x, y, and z). Therefore, Ca-Porphyrin is potential to be used as
infrared detector (optical sensor).
Keywords: porphyrin, DFT, HOMO, LUMO, band gap
Cacat dapat terjadi karena adanya solidifikasi (pendinginan) ataupun akibat dari luar.
metal (Ca) has done. Density Functional Theory (DFT) with basis set 6-31 G */B3LYP/grid =
fine (x-fine)/Restricted Kohn-Sham (RKS) was used in computational method. Band gap of
conjugated porphyrin with Ca was determined by the energy difference between the HOMO and
LUMO, a small band gap (Eg ~ 1.1 eV) caused a large absorption power. The result showed
band gap of Ca-porphyrin is 1.09555756 eV. This band gap reflecting ease in excitation of
electron, causing increased of photosensitivity properties Ca-porphyrin. Band gap affect the
electron density in each axis (x, y, and z). Therefore, Ca-Porphyrin is potential to be used as
infrared detector (optical sensor).
Keywords: porphyrin, DFT, HOMO, LUMO, band gap
Cacat dapat terjadi karena adanya solidifikasi (pendinginan) ataupun akibat dari luar.