3.3. Frontier molecular orbital The electronic structure of the doped fullerene interacting with glycine compared to pure fullerene C20 has been calculated with density functional theory using the B3LYP/6-31G basis set. The molecular orbital theory, the relative chemical reactivity of a molecular system can be estimated using HOMO and LUMO energies and overlaps of molecular orbital [18-20]. The electronic transition from the HOMO to LUMO are mainly derived from the electron density transfer n orbital to p* orbital. The HOMO and LUMO help to derive the chemical reactivity and kinetic stability of the molecule. The energy of the HOMO is directly related to the ionization potential, LUMO energy is related to the electron affinity. The conjugated …show more content…
Using the Mulliken atomic charges of cation and anion, the fukui function (fk+, fk-), local softness (sk+, sk-) and local electrophilicity indices (ωk+, ωk-). These functions can be condensed to the nuclei by using an atomic charge partitioning scheme, such as Mulliken population analysis: fk+ = [q(N+1) – q(N)] for nucleophilic attack fk- = [q(N) – q(N-1)] for electrophilic attack (2) Local softness and electrophilicity indices are calculated using (3) sk+ = Sk+ , sk- = Sk- , sk0= Sk0, (3) ωk+ = ωfk+, ωk- = ωfk-, ωk0 = …show more content…
All the fundamental vibrations are IR active stable structure. The harmonic vibrational frequencies calculated for doped fullerene with glycine have been compared from low frequency (below 1000 cm-1) to high vibrational frequency (above 1000cm-1) as shown in Table5. The symmetrical stretching vibrations of NH2 group are assigned in 3079, 3569 and 3613cm-1. The two strong stretching vibrations are found at 3569, 3695cm-1 for doped fullerene C19Si-glycine and 3569, 3715cm-1 for C19Ge-glycine. The strongest carbonyl stretching, vibration peak at 1769cm-1for doped fullerene interacting with amino acid C19Si-glycine and at 1780cm-1 for doped fullerene C19Ge-glycine peak are presented in Fig 7. Ge doped fullerene has the highest low frequency values among all of these compounds, this compound has the largest force constants. Higher values of low frequencies obtained for doped fullerene interacting with glycine can be regarded as a higher protection from thermal decomposition of thus molecules. Zero-Point Vibrational Energy (ZPE) for fullerene doped Silicon (Si) interacting with glycine is greater than Germanium (Ge) doped fullerene - glycine molecules. These molecules show that the relative thermal stability of fullerene doped with Si is higher than C19Ge-glycine compound are listed in Table 3. The Infrared vibrational frequencies are computed to further provide the
‘Chubby’ is a unified lock service created by Google to synchronize client activity with loosely coupled distributed systems. The principle objective of Chubby is to provide reliability and availability where as providing performance and storage capacity are considered to be optional goals. Before Chubby Google was using ad-hoc for elections, Chubby improved the availability of systems and reduced manual assistance at the time of failure. Chubby cells usually consist of chubby files, directories and servers, which are also known as replicas. These replicas to select the master use a consensus protocol.
5.1. Generation of initial population Generation of a set of initial random population is the starting point of the evolutionary process. In this study, the each individuals of the initial population are formed by integers from 1 to the number of maximum possible groups (depends upon the maximum machine numbers in a machine cell). In the chromosome, integers indicate that which machine is assigned to which machine cell. For a problem having 5 machines and 7 parts as shown in Table 1, maximum cell size is say three machines.
NOT function is a logical function in Excel. It returns the opposite value of a given logical value in the formula. This function helps to check that one value is equal to another value or not. If we put TRUE in this function it returns False, it we put False then it returns True. We can use either TRUE or FLASE value in this function at a time.
Consider a fog network consisting of a pool of E cloudlets, some are active and some not, and a set u of N users that are distributed uniformly over the network area. Moreover, user-nodes (UNs)are interested in a set of A tasks, each task has required CPU cycles of k per bit of task data. In the proposed model we focus on the uplink transmission . UNs have computing tasks that arrive following Poisson
1. Give an example in which the operating system would use a bitmap to manage resource. Answer: Windows, Android like operating systems uses bitmap to manage resources. 2.
WPA2 –Wi-Fi protected access version 2 This security was made because of the 802.11i wireless security standard. WPA2 is very similar to WPA but it uses AES – advanced encryption standard to encrypt. AES has a 128 bit key whereas DES – data encryption standard which was used before AES has a 64bit key. 64bit keys take a lot less time to break than 128bit key.
(a) 0 (13} C (M (V) M) (vii) (viii) (c) B (d) N The numerical values of a. wavefunction for a one-electron atom at three values of r are {Mr = do) = 0.92. w(r= 2:20) = -0.13
The problems are given as from the lectures review. (1) The code based on the zero cross correlation exist with in phase zero cross correlation between the user for high performance of system of optical network, is suffer from the long length of code in optical code division multiple access system. The cost of the is also very high for designing of code. Security of spectral amplitude code is also very low due the availability of information at every spectrum of code in optical code division multiple access system. There is need of code that should have smaller length of code with low complexity of design of system .such type of code are the MD and ZCC code.
Given the name endohedral fullerenes or endofullerenes, these trapped molecules have increased physical and electronic properties and open up a new world of applications in medicine, cosmetics and perhaps even superconductivity. There are two types of endohedral fullerenes in existence, which are endohedral metallofullerenes and non-metal doped fullerenes. Endohedral metallofullerenes are fullerenes that have been doped with electropositive metals through laser evaporation. These metallic atoms will transfer electrons to the surrounding cage and will also move off centre in the cage. There are usually 2 or 3 charge units in the fullerene cage, but this is difficult to determine accurately.
TA: Jesse Drucker Zamarron 1 Jim Zamarron 861071340 10. According to the accounts provided by Hamilton and Biggart (1988), by Biggart (1991), and/or by Saxenian (2011), compare the impact of two or more of the following influences on the economies of one or more East Asian countries: institutions; networks; markets; transaction costs. The Asian Miracle Since WWII, East Asian countries have undergone drastic changes in their economic infrastructure. Even though WWII left this region war torn, countries such as Taiwan and Japan have become an “Asian Miracle” as they rapidly developed despite their predicament.
Van der Waals communication is the weakest of all bury sub-atomic attractions between molecule particles. Notwithstanding, with a ton of Van der Waals powers interfacing between two protests, the collaboration can be exceptionally solid. 14. Polar/non polar Polar molecule- is the chemical bonding is the aftereffect of either an atoms sharing at least one external circle electrons with another molecule or a particle taking external circle electrons from the molecule with which it is holding.
The field of nanotechnology explores the materials and their properties [28 -35 2-8], nanoscale of synthesized material when at least one dimension of the nanostructure is in one hundred nanometer range. Practically the materials in nanoscale have only few atoms or the clusters of atoms, and the properties of the materials have been found to be altered because of the quantum confinement effect. Nanomaterials have structural features in between to those of atoms and bulk materials. Nanomaterials exhibit a diversification of properties that are different and often significantly improved in comparison with those of
Comparing by DFA, there was wave number shifting occurrence to the lower wave number from 1693 cm-1 (DFA) to 1681 cm-1 (DFA-PRO). The change of the wave number of carbonyl group, indicated the hydrogen bond formation between DFA and PRO. This prediction was also supported by shifting of OH free carboxylic acid of DFA from 3324 cm-1 to 3270 cm-1. The new broad spectrums at 1905 cm-1 and 2541 cm-1 were generated from hydrogen bond of O...H-N (heterocyclic) or O-H...N (heterocyclic). This phenomenon was similar with cocrystal formation of diclofenac acid with pyridines and pyrimidines families (Aakeröy et al, 2011).
These bonds, requiring a metal and a non-metal, employ use of cations (atoms with a positive charge), and anions (atoms with a negative charge), in order to find the stability of molecules. In this model of bonding, the anions, takes unnecessary electrons used by the cation and adds the stolen election to its valence ring. This satisfies the octet rule for both the cation and the anion. This, however, is an extremely selective type of bonding. It is arranged in such a way that only exist within a select combination of elements.
When an electron jumps, it often returns to its ground state and also absorbs light, while releases heat. While light and heat dirrectly alighn, and can be transfered to kinetic energy through the equation , which predicts the total energy in reference to the atom or whole object’s mass, volume, and frequency of wavelengths. If a molecule is confined from releasing photons, then the Principle Quantum energy levels and their respective electon amounts can be devised. All variables involved depend on n (the energy level), m (the mass of the molecule), and l (the length of confinment). Across atomic bonds photons travel with higher energy once met with the free, or valance electrons.