3.3. Mulliken Atomic charges analysis
Mulliken atomic charge calculation has an important physical property of the quantum chemical calculation of molecular system because of the atomic charge effect, electronic structure and more a lot of properties of molecular systems [19].The possible molecular bonding of a compound depends on the electronic charge existing on the chelating atoms [20]. The charge changes with basis set presumably occur due to polarization. The charge distribution of (C20 is 0.0783, B 32 is 0.6508) atom is decreasing trend for (Si32 is 1.1538) atom. Considering all the methods and basis set used in the atomic charge calculation exhibit a substantial negative charge of oxygen and nitrogen atoms, which are donor atom as shown in Fig 4. The Mulliken atomic charges of fullerene C19X (X = B, Si) –alanine are listed in Table 3. The boron doped …show more content…
In the present theoretical study, the calculated values of these modes for Si doped fullerene with alanine are 3020 and 3054cm-1 at B3LYP level. The calculated values of B doped fullerene with alanine are 3033 and 3066cm-1. C-H in-plane vibration for Si doped fullerene with alanine are 1201, 1206, 1207, 1236, 1237, 1244, 1273, 1293, 1329, 1331 and 1335cm-1, B doped fullerene with alanine are 1211, 1236,1277 and 1307cm-1. C-H out of plane vibration are 705, 715, 731, 747, 753, 755, 760, 770, 773, 780, 827, 831, 857, 872, 904, 937 and 950cm-1.
C-N Vibration The C-N vibration of doped fullerene with alanine is normally occuring in the region 1382-1266cm-1 at B3LYP level. The C-N in-plane and out of plane vibration are not affected by the nature of the substituting atoms for Si doped fullerene with alanine. The C-N stretching vibration of B doped fullerene with alanine are 1277,1307, 1308,1369 and 1375cm-1. In-plane bending vibration are 753 and 755cm-1 and out of plane vibration are 455cm-1.
C = O
Mulliken atomic charge calculation has an important physical property of the quantum chemical calculation of molecular system because of the atomic charge effect, electronic structure and more a lot of properties of molecular systems [19].The possible molecular bonding of a compound depends on the electronic charge existing on the chelating atoms [20]. The charge changes with basis set presumably occur due to polarization. The charge distribution of (C20 is 0.0783, B 32 is 0.6508) atom is decreasing trend for (Si32 is 1.1538) atom. Considering all the methods and basis set used in the atomic charge calculation exhibit a substantial negative charge of oxygen and nitrogen atoms, which are donor atom as shown in Fig 4. The Mulliken atomic charges of fullerene C19X (X = B, Si) –alanine are listed in Table 3. The boron doped …show more content…
In the present theoretical study, the calculated values of these modes for Si doped fullerene with alanine are 3020 and 3054cm-1 at B3LYP level. The calculated values of B doped fullerene with alanine are 3033 and 3066cm-1. C-H in-plane vibration for Si doped fullerene with alanine are 1201, 1206, 1207, 1236, 1237, 1244, 1273, 1293, 1329, 1331 and 1335cm-1, B doped fullerene with alanine are 1211, 1236,1277 and 1307cm-1. C-H out of plane vibration are 705, 715, 731, 747, 753, 755, 760, 770, 773, 780, 827, 831, 857, 872, 904, 937 and 950cm-1.
C-N Vibration The C-N vibration of doped fullerene with alanine is normally occuring in the region 1382-1266cm-1 at B3LYP level. The C-N in-plane and out of plane vibration are not affected by the nature of the substituting atoms for Si doped fullerene with alanine. The C-N stretching vibration of B doped fullerene with alanine are 1277,1307, 1308,1369 and 1375cm-1. In-plane bending vibration are 753 and 755cm-1 and out of plane vibration are 455cm-1.
C = O